On the public citation graph
MM/GBSA Binding Energy Prediction on the PDBbind Data Set: Successes, Failures, and Directions for Further Improvement
0 signed · 393 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/cmdc.201000533openalex-snapshot
Contribution of Explicit Solvent Effects to the Binding Affinity of Small‐Molecule Inhibitors in Blood Coagulation Factor Serine Proteases
inferredcites →https://doi.org/10.1002/jcc.1032openalex-snapshot
A smooth permittivity function for Poisson–Boltzmann solvation methods
inferredcites →https://doi.org/10.1002/jcc.21372openalex-snapshot
Fast and accurate predictions of binding free energies using MM‐PBSA and MM‐GBSA
inferredcites →https://doi.org/10.1002/jcc.21666openalex-snapshot
Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking
inferredcites →https://doi.org/10.1002/prot.10613openalex-snapshot
A hierarchical approach to all‐atom protein loop prediction
inferredcites →https://doi.org/10.1002/prot.20588openalex-snapshot
General and targeted statistical potentials for protein–ligand interactions
inferredcites →https://doi.org/10.1002/prot.23018openalex-snapshot
Virtual screening using molecular simulations
inferredcites →https://doi.org/10.1002/prot.23106openalex-snapshot
The VSGB 2.0 model: A next generation energy model for high resolution protein structure modeling
inferredcites →https://doi.org/10.1006/jmbi.1999.3371openalex-snapshot
Knowledge-based scoring function to predict protein-ligand interactions
inferredcites →https://doi.org/10.1007/1-4020-2590-4_4openalex-snapshot
Three-dimensional Rism Theory for Molecular Liquids and Solid-Liquid Interfaces
inferredcites →https://doi.org/10.1007/978-3-540-78246-9_38openalex-snapshot
KNIME: The Konstanz Information Miner
inferredcites →https://doi.org/10.1007/bf00124321openalex-snapshot
Hydration in drug design. 1. Multiple hydrogen-bonding features of water molecules in mediating protein-ligand interactions
inferredcites →https://doi.org/10.1007/s10822-011-9494-1openalex-snapshot
Limiting assumptions in structure-based design: binding entropy
inferredcites →https://doi.org/10.1007/s10822-011-9538-6openalex-snapshot
The good, the bad and the twisted: a survey of ligand geometry in protein crystal structures
inferredcites →https://doi.org/10.1016/j.bmcl.2007.02.034openalex-snapshot
Sulfonamide-related conformational effects and their importance in structure-based design
inferredcites →https://doi.org/10.1016/j.bpj.2009.11.018openalex-snapshot
Accounting for Ligand Conformational Restriction in Calculations of Protein-Ligand Binding Affinities
inferredcites →https://doi.org/10.1016/j.drudis.2009.01.012openalex-snapshot
Healthy skepticism: assessing realistic model performance
inferredcites →https://doi.org/10.1016/j.drudis.2012.06.011openalex-snapshot
Essential considerations for using protein–ligand structures in drug discovery
inferredcites →https://doi.org/10.1016/j.jmb.2012.01.054openalex-snapshot
Impact of Ligand and Protein Desolvation on Ligand Binding to the S1 Pocket of Thrombin
inferredcites →https://doi.org/10.1016/j.str.2009.02.010openalex-snapshot
Binding of Small-Molecule Ligands to Proteins: “What You See” Is Not Always “What You Get”
inferredcites →https://doi.org/10.1016/s0021-9258(18)47196-7openalex-snapshot
Structural basis for multiple ligand specificity of the periplasmic lysine-, arginine-, ornithine-binding protein
inferredcites →https://doi.org/10.1016/s0022-2836(02)00470-9openalex-snapshot
On the Role of the Crystal Environment in Determining Protein Side-chain Conformations
inferredcites →https://doi.org/10.1021/ar000033jopenalex-snapshot
Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models
inferredcites →https://doi.org/10.1021/bi020160iopenalex-snapshot
Amplification of the Effects of Drug Resistance Mutations by Background Polymorphisms in HIV-1 Protease from African Subtypes
inferredcites →https://doi.org/10.1021/bi0350405openalex-snapshot
Multidrug Resistance to HIV-1 Protease Inhibition Requires Cooperative Coupling between Distal Mutations
inferredcites →https://doi.org/10.1021/bi9821364openalex-snapshot
Lowering the Entropic Barrier for Binding Conformationally Flexible Inhibitors to Enzymes,
inferredcites →https://doi.org/10.1021/ci100275aopenalex-snapshot
Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations
inferredcites →https://doi.org/10.1021/ci100473dopenalex-snapshot
Global Free Energy Scoring Functions Based on Distance-Dependent Atom-Type Pair Descriptors
inferredcites →https://doi.org/10.1021/ci200033nopenalex-snapshot
A Molecular Mechanics Approach to Modeling Protein–Ligand Interactions: Relative Binding Affinities in Congeneric Series
inferredcites →https://doi.org/10.1021/ci200595nopenalex-snapshot
PDB Ligand Conformational Energies Calculated Quantum-Mechanically
inferredcites →https://doi.org/10.1021/ci9000053openalex-snapshot
Comparative Assessment of Scoring Functions on a Diverse Test Set
inferredcites →https://doi.org/10.1021/ci990307lopenalex-snapshot
Prediction of Physicochemical Parameters by Atomic Contributions
inferredcites →https://doi.org/10.1021/ct200565uopenalex-snapshot
Improving MM-GB/SA Scoring through the Application of the Variable Dielectric Model
inferredcites →https://doi.org/10.1021/ct200812yopenalex-snapshot
Modeling Structural Coordination and Ligand Binding in Zinc Proteins with a Polarizable Potential
inferredcites →https://doi.org/10.1021/ct900587bopenalex-snapshot
Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field
inferredcites →https://doi.org/10.1021/j100161a002openalex-snapshot
Continuum based calculations of hydration entropies and the hydrophobic effect
inferredcites →https://doi.org/10.1021/j100349a053openalex-snapshot
Calculation of the thermodynamic properties of aqueous electrolytes to 1000.degree.C and 5000 bar from a semicontinuum model for ion hydration
inferredcites →https://doi.org/10.1021/ja0377908openalex-snapshot
Standard Free Energy of Releasing a Localized Water Molecule from the Binding Pockets of Proteins: Double-Decoupling Method
inferredcites →https://doi.org/10.1021/ja066980qopenalex-snapshot
Classification of Water Molecules in Protein Binding Sites
inferredcites →https://doi.org/10.1021/ja0771033openalex-snapshot
Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding
inferredcites →https://doi.org/10.1021/ja9621760openalex-snapshot
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
inferredcites →https://doi.org/10.1021/jm030580lopenalex-snapshot
The PDBbind Database: Collection of Binding Affinities for Protein−Ligand Complexes with Known Three-Dimensional Structures
inferredcites →https://doi.org/10.1021/jm049081qopenalex-snapshot
Validation and Use of the MM-PBSA Approach for Drug Discovery
inferredcites →https://doi.org/10.1021/jm060763iopenalex-snapshot
Contribution of Conformer Focusing to the Uncertainty in Predicting Free Energies for Protein−Ligand Binding
inferredcites →https://doi.org/10.1021/jm300131xopenalex-snapshot
The Experimental Uncertainty of Heterogeneous Public Ki Data
inferredcites →https://doi.org/10.1021/jm8004543openalex-snapshot
Flexible Cyclic Ethers/Polyethers as Novel P2-Ligands for HIV-1 Protease Inhibitors: Design, Synthesis, Biological Evaluation, and Protein−Ligand X-ray Studies
inferredcites →https://doi.org/10.1021/jm801444xopenalex-snapshot
Large-Scale Application of High-Throughput Molecular Mechanics with Poisson−Boltzmann Surface Area for Routine Physics-Based Scoring of Protein−Ligand Complexes
inferredcites →https://doi.org/10.1021/jm970245vopenalex-snapshot
Assessment of Solvation Effects on Calculated Binding Affinity Differences: Trypsin Inhibition by Flavonoids as a Model System for Congeneric Series.
inferredcites →https://doi.org/10.1021/jp101461sopenalex-snapshot
An MM/3D-RISM Approach for Ligand Binding Affinities
inferredcites →https://doi.org/10.1021/jp9047456openalex-snapshot
Prediction of the Water Content in Protein Binding Sites
inferredcites →https://doi.org/10.1023/a:1008763014207openalex-snapshot
Combined molecular mechanical and continuum solvent approach (MM-PBSA/GBSA) to predict ligand binding
inferredcites →https://doi.org/10.1038/nsb1203-980openalex-snapshot
Announcing the worldwide Protein Data Bank
inferredcites →https://doi.org/10.1063/1.478883openalex-snapshot
Self-consistent description of a metal–water interface by the Kohn–Sham density functional theory and the three-dimensional reference interaction site model
inferredcites →https://doi.org/10.1063/1.481676openalex-snapshot
Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach
inferredcites →https://doi.org/10.1074/jbc.271.52.33231openalex-snapshot
Human Immunodeficiency Virus
inferredcites →https://doi.org/10.1074/jbc.m414471200openalex-snapshot
Structural Rationale for the Affinity of Pico- and Femtomolar Transition State Analogues of Escherichia coli 5′-Methylthioadenosine/S-Adenosylhomocysteine Nucleosidase
inferredcites →https://doi.org/10.1074/jbc.m800188200openalex-snapshot
Structure, Function, and Evolution of Biogenic Amine-binding Proteins in Soft Ticks
inferredcites →https://doi.org/10.1093/bioinformatics/btr683openalex-snapshot
Inhibition of HIV-1 protease: the rigidity perspective
inferredcites →https://doi.org/10.1110/ps.03468904openalex-snapshot
HIV‐1 protease molecular dynamics of a wild‐type and of the V82F/I84V mutant: Possible contributions to drug resistance and a potential new target site for drugs
inferredcites →https://doi.org/10.1111/j.1747-0285.2007.00519.xopenalex-snapshot
Compensating Enthalpic and Entropic Changes Hinder Binding Affinity Optimization
inferredcites →https://doi.org/10.1111/j.1747-0285.2008.00661.xopenalex-snapshot
PDBcal: A Comprehensive Dataset for Receptor–Ligand Interactions with Three‐dimensional Structures and Binding Thermodynamics from Isothermal Titration Calorimetry
inferredcites →https://doi.org/10.1126/science.8278812openalex-snapshot
Rational Design of Potent, Bioavailable, Nonpeptide Cyclic Ureas as HIV Protease Inhibitors
inferredcites →https://doi.org/10.1146/annurev.biophys.36.040306.132550openalex-snapshot
Calculation of Protein-Ligand Binding Affinities
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.2139/ssrn.4832810openalex-extracted
Synthesis, antioxidant, antimicrobial and molecular docking evaluation of some newly 2-thiopyrimidines and thiopyrans using 1-cyclohexyl-3-(4-substituted-phenyl)prop-2-en-1-ones as precursors
inferred← citeshttps://doi.org/10.1002/biot.70117openalex-snapshot
Exploring the Activities of Alginate‐Carrageenan@AgNPs Hydrogels Supported by Molecular Docking Studies for Potential Antimicrobial and Antioxidant Agents
inferred← citeshttps://doi.org/10.1002/bip.23108openalex-snapshot
Exploring the structure characteristics and major channels of cytochrome P450 2A6, 2A13, and 2E1 with pilocarpine
inferred← citeshttps://doi.org/10.1002/cbdv.202001008openalex-snapshot
Antioxidant Activity of a New Xanthone Derivative from Aspidistra Letreae: In Vitro and In Silico Studies
inferred← citeshttps://doi.org/10.1002/cbdv.202300390openalex-snapshot
New Halogenated Flavonoids from Adenosma bracteosum and Vitex negundo and Their α‐Glucosidase Inhibition
inferred← citeshttps://doi.org/10.1002/cbdv.202301986openalex-snapshot
Facile and Novel Synthetic Approach, Molecular Docking, Molecular Dynamics, and Drug‐Likeness Evaluation of 9‐Substituted Acridine Derivatives as Dual Anticancer and Antimicrobial Agents
inferred← citeshttps://doi.org/10.1002/cmdc.201700328openalex-snapshot
High‐Affinity “Click” RGD Peptidomimetics as Radiolabeled Probes for Imaging αvβ3 Integrin
inferred← citeshttps://doi.org/10.1002/cmdc.201900612openalex-snapshot
Pyrazolones Activate the Proteasome by Gating Mechanisms and Protect Neuronal Cells from β‐Amyloid Toxicity
inferred← citeshttps://doi.org/10.1002/cphc.201402861openalex-snapshot
Parameterization of the Hamiltonian Dielectric Solvent (HADES) Reaction‐Field Method for the Solvation Free Energies of Amino Acid Side‐Chain Analogs
inferred← citeshttps://doi.org/10.1002/jcb.25180openalex-snapshot
Computational Modelling of Dapsone Interaction With Dihydropteroate Synthase in Mycobacterium leprae; Insights Into Molecular Basis of Dapsone Resistance in Leprosy
inferred← citeshttps://doi.org/10.1002/jcb.70025openalex-snapshot
“Exploration of Novel Anticancerous Agents Targeting Human Aurora Kinase C”
inferred← citeshttps://doi.org/10.1002/jcc.24397openalex-snapshot
Reformulating the entropic contribution in molecular docking scoring functions
inferred← citeshttps://doi.org/10.1002/jcc.24768openalex-snapshot
Effects from metal ion in tumor endothelial marker 8 and anthrax protective antigen: BioLayer Interferometry experiment and molecular dynamics simulation study
inferred← citeshttps://doi.org/10.1002/jcc.24839openalex-snapshot
Effect of sampling on BACE-1 ligands binding free energy predictions via MM-PBSA calculations
inferred← citeshttps://doi.org/10.1002/jcc.25120openalex-snapshot
Can MM/GBSA calculations be sped up by system truncation?
inferred← citeshttps://doi.org/10.1002/jcc.26514openalex-snapshot
Developing a variation of 3D‐QSAR / MD method in drug design
inferred← citeshttps://doi.org/10.1002/jcc.70093openalex-snapshot
Enhancing MM /P(G) BSA Methods: Integration of Formulaic Entropy for Improved Binding Free Energy Calculations
inferred← citeshttps://doi.org/10.1002/jmr.2471openalex-snapshot
Improvements, trends, and new ideas in molecular docking: 2012–2013 in review
inferred← citeshttps://doi.org/10.1002/med.21393openalex-snapshot
Medicinal Chemistry Strategies to Disrupt the p53–MDM2/MDMX Interaction
inferred← citeshttps://doi.org/10.1002/pep2.24267openalex-snapshot
Computational design of stapled peptide inhibitor against SARS‐CoV ‐2 receptor binding domain
inferred← citeshttps://doi.org/10.1002/pro.3056openalex-snapshot
Simulation study of the ability of a computationally‐designed peptide to recognize target tRNALys3 and other decoy tRNAs
inferred← citeshttps://doi.org/10.1002/pro.70336openalex-snapshot
Calcium dissociation with carbonate ions from Pf‐ SCP , sarcoplasmic calcium‐binding protein in Pinctada fucata , contributes to calcium mineralization for shell formation
inferred← citeshttps://doi.org/10.1002/prot.24694openalex-snapshot
Physics‐based enzyme design: Predicting binding affinity and catalytic activity
inferred← citeshttps://doi.org/10.1002/prot.26260openalex-snapshot
Crystal‐structures‐guided design of fragment‐based drugs for inhibiting the main protease of SARS‐CoV ‐2
inferred← citeshttps://doi.org/10.1002/slct.201600945openalex-snapshot
Antibodies Can Exploit Molecular Crowding to Bind New Antigens at Noncanonical Paratope Positions
inferred← citeshttps://doi.org/10.1002/slct.201901119openalex-snapshot
Pyrrolothiazolones as Potential Inhibitors for the nsP2B‐nsP3 Protease of Dengue Virus and Their Mechanism of Synthesis
inferred← citeshttps://doi.org/10.1002/slct.202103100openalex-snapshot
Calcium Channel Blockers: The Effect of Glutathione S‐Transferase Enzyme Activity and Molecular Docking Studies
inferred← citeshttps://doi.org/10.1002/slct.202301707openalex-snapshot
Computational Exploration of the Structural Requirements of Triazole Derivatives as Colchicine Binding Site Inhibitors
inferred← citeshttps://doi.org/10.1002/slct.202401136openalex-snapshot
Computational Insights into Enzyme‐Substrate Binding Interplay Exhibit Variable Binding Attributes: A Framework for Implementing Oxidoreductase‐Based Applications
inferred← citeshttps://doi.org/10.1002/wcms.1192openalex-snapshot
Protein–ligand interaction databases: advanced tools to mine activity data and interactions on a structural level
inferred← citeshttps://doi.org/10.1002/wcms.1367openalex-snapshot
Computational structure‐based drug design: Predicting target flexibility
inferred← citeshttps://doi.org/10.1007/978-3-319-12211-3_3openalex-snapshot
A Comprehensive Exploration of Physical and Numerical Parameters in the Poisson–Boltzmann Equation for Applications to Receptor–Ligand Binding
inferred← citeshttps://doi.org/10.1007/978-3-319-16480-9_56openalex-snapshot
Molecular Dynamics Simulations of Ligand Recognition upon Binding Antithrombin: A MM/GBSA Approach
inferred← citeshttps://doi.org/10.1007/978-981-97-7568-2_1openalex-snapshot
The History of the Development of SGLT2 Inhibitors for the Treatment of Diabetes: From Biology to Chemistry
inferred← citeshttps://doi.org/10.1007/s00044-014-1185-8openalex-snapshot
Molecular docking and MM/GBSA integrated protocol for designing small molecule inhibitors against HIV-1 gp41
inferred← citeshttps://doi.org/10.1007/s00044-016-1727-3openalex-snapshot
Structural exploration of PPARγ modulators through pharmacophore mapping, fragment-based design, docking, and molecular dynamics simulation analyses
inferred← citeshttps://doi.org/10.1007/s00044-016-1738-0openalex-snapshot
Identification of new insulin growth factor receptor-1 (IGF-1R) inhibitors via exploring ATPas kinase domain of IGF-1R through virtual screening
inferred← citeshttps://doi.org/10.1007/s00214-016-1828-6openalex-snapshot
Studying the binding mechanisms of veratryl alcohol to P. chrysosporium lignin peroxidase: insights from theoretical approaches
inferred← citeshttps://doi.org/10.1007/s00214-017-2083-1openalex-snapshot
Feature functional theory–binding predictor (FFT–BP) for the blind prediction of binding free energies
inferred← citeshttps://doi.org/10.1007/s00217-025-04807-wopenalex-snapshot
Antifungal potential of Lactobacillus bioactive metabolites: synergistic interactions with food preservatives and molecular docking insights
inferred← citeshttps://doi.org/10.1007/s00432-024-05778-3openalex-snapshot
Mutant TP53 promotes invasion of lung cancer cells by regulating desmoglein 3
inferred← citeshttps://doi.org/10.1007/s00894-014-2273-xopenalex-snapshot
Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach
inferred← citeshttps://doi.org/10.1007/s00894-019-4067-7openalex-snapshot
Development of sodium glucose co-transporter 2 (SGLT2) inhibitors with novel structure by molecular docking and dynamics simulation
inferred← citeshttps://doi.org/10.1007/s00894-024-05875-7openalex-snapshot
Phillyrin: an adipose triglyceride lipase inhibitor supported by molecular docking, dynamics simulation, and pharmacological validation
inferred← citeshttps://doi.org/10.1007/s10735-025-10704-zopenalex-snapshot
Molecular docking in histological biomarker discovery and disease modeling: techniques, validation, and translational perspectives
inferred← citeshttps://doi.org/10.1007/s10822-015-9881-0openalex-snapshot
Insights into resistance mechanism of the macrolide biosensor protein MphR(A) binding to macrolide antibiotic erythromycin by molecular dynamics simulation
inferred← citeshttps://doi.org/10.1007/s10822-020-00339-5openalex-snapshot
Benchmarking the performance of MM/PBSA in virtual screening enrichment using the GPCR-Bench dataset
inferred← citeshttps://doi.org/10.1007/s10822-021-00430-5openalex-snapshot
Best practices for repurposing studies
inferred← citeshttps://doi.org/10.1007/s10930-020-09955-4openalex-snapshot
Targeting the Autophagy Specific Lipid Kinase VPS34 for Cancer Treatment: An Integrative Repurposing Strategy
inferred← citeshttps://doi.org/10.1007/s11030-022-10405-9openalex-snapshot
Defective ORF8 dimerization in SARS-CoV-2 delta variant leads to a better adaptive immune response due to abrogation of ORF8-MHC1 interaction
inferred← citeshttps://doi.org/10.1007/s11030-025-11298-0openalex-snapshot
In silico identification of sclerostin inhibitors
inferred← citeshttps://doi.org/10.1007/s11030-025-11364-7openalex-snapshot
Targeting p53–MDM2 pathway with novel triazole–oxazole hybrids: a fragment-based drug discovery approach for next-generation cancer therapies
inferred← citeshttps://doi.org/10.1007/s12010-026-05888-3openalex-snapshot
Investigating the Osteoprotective Potential of Holoptelia integrefolia through Multitarget Modulation of Bone Metabolic Pathways
inferred← citeshttps://doi.org/10.1007/s12013-026-02095-zopenalex-snapshot
In Vitro and In Silico Assessment of Anticancer Activity of Venom-Derived and Biomimetic Neurotransmitter Inhibitor Pentapeptides
inferred← citeshttps://doi.org/10.1007/s12033-024-01208-4openalex-snapshot
Computational Analysis of Albaflavenone Interaction with SlMAPK1 for Drought Resistance in Tomato
inferred← citeshttps://doi.org/10.1007/s12247-026-11040-9openalex-snapshot
Synthesis of Novel Pyrazolopyranopyrimidine Acyclic Nucleosides Disubstituted at N2/C5 as Potential Anti-SARS-CoV-2 Inhibitors: Structural Characterization, and In Silico Studies
inferred← citeshttps://doi.org/10.1007/s13205-024-03987-8openalex-snapshot
Salvimulticanol from Salvia multicaulis suppresses LPS-induced inflammation in RAW264.7 macrophages: in vitro and in silico studies
inferred← citeshttps://doi.org/10.1007/s13721-026-00891-4openalex-snapshot
Integrative systems pharmacology and molecular dynamics characterize the interaction of curcumin with MMP9 in major depressive disorder
inferred← citeshttps://doi.org/10.1016/b978-0-12-802508-6.00027-2openalex-snapshot
Practical Considerations in Virtual Screening and Molecular Docking
inferred← citeshttps://doi.org/10.1016/j.apsb.2014.10.002openalex-snapshot
Inhibition of acetylcholinesterase by two genistein derivatives: kinetic analysis, molecular docking and molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.bioorg.2023.106910openalex-snapshot
Synthesis, molecular modeling Insights, and anticancer assessment of novel polyfunctionalized Pyridine congeners
inferred← citeshttps://doi.org/10.1016/j.bioorg.2025.108677openalex-snapshot
Design, synthesis, and molecular modeling of new 1,2,4-triazole-containing indole compounds as aromatase antagonists for the treatment of breast cancer
inferred← citeshttps://doi.org/10.1016/j.bioorg.2025.108959openalex-snapshot
Synthesis, Larvicidal Activity, and In Silico Mechanistic Insights of Novel Polyfunctionalized Pyridine Derivatives Against Culex pipiens L.
inferred← citeshttps://doi.org/10.1016/j.bioorg.2025.109461openalex-snapshot
Multicomponent synthesis, insecticidal evaluation and molecular dynamics studies of new nicotinonitrile derivatives bearing pyrazole or triazole moieties
inferred← citeshttps://doi.org/10.1016/j.biopha.2022.113373openalex-snapshot
Anticancer effect of verteporfin on non-small cell lung cancer via downregulation of ANO1
inferred← citeshttps://doi.org/10.1016/j.bios.2026.118584openalex-snapshot
Designed peptides as affinity ligands for extracellular-vesicle-based cancer diagnosis
inferred← citeshttps://doi.org/10.1016/j.bmc.2019.03.030openalex-snapshot
Discovery of a novel class of potent and selective tetrahydroindazole-based sigma-1 receptor ligands
inferred← citeshttps://doi.org/10.1016/j.bmc.2021.116215openalex-snapshot
Rational design of cannabinoid type-1 receptor allosteric modulators: Org27569 and PSNCBAM-1 hybrids
inferred← citeshttps://doi.org/10.1016/j.bmc.2025.118381openalex-snapshot
Discovery of novel tropomyosin receptor kinase A inhibitors by virtual screening merging ligand-based and structure-based methods
inferred← citeshttps://doi.org/10.1016/j.bmc.2025.118416openalex-snapshot
Phthalimide–benzoic acid hybrids as potent aldose reductase inhibitors: Synthesis, enzymatic kinetics, and in silico characterization
inferred← citeshttps://doi.org/10.1016/j.bmc.2026.118785openalex-snapshot
Evaluating the outputs of ARAE-based molecular generative model for synthetic accessibility and BTK inhibition
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.10.044openalex-snapshot
Comprehending renin inhibitor’s binding affinity using structure-based approaches
inferred← citeshttps://doi.org/10.1016/j.bpc.2021.106731openalex-snapshot
Discovery of TGFBR1 (ALK5) as a potential drug target of quercetin glycoside derivatives (QGDs) by reverse molecular docking and molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.chphi.2024.100743openalex-snapshot
In silico identification of novel CDK4 inhibitors for retinoblastoma
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2024.108111openalex-snapshot
Evaluating solubility, stability, and inclusion complexation of oxyresveratrol with various β-cyclodextrin derivatives using advanced computational techniques and experimental validation
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2024.108172openalex-snapshot
E-pharmacophore and deep learning based high throughput virtual screening for identification of CDPK1 inhibitors of Cryptosporidium parvum
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2022.105217openalex-snapshot
Identification of novel discoidin domain receptor 1 (DDR1) inhibitors using E-pharmacophore modeling, structure-based virtual screening, molecular dynamics simulation and MM-GBSA approaches
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2025.111331openalex-snapshot
Computational design of CAR-scFv linker variants for enhanced CD20 binding against B-cell malignancies
inferred← citeshttps://doi.org/10.1016/j.cplett.2024.141725openalex-snapshot
Structure-property relationship of two gamma-lactam derivatives: Hirshfeld surface analysis, DFT, and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.csbj.2022.08.010openalex-snapshot
Evaluation of immune evasion in SARS-CoV-2 Delta and Omicron variants
inferred← citeshttps://doi.org/10.1016/j.ejmech.2017.10.061openalex-snapshot
Design, synthesis and biological evaluation of novel benzimidazole amidines as potent multi-target inhibitors for the treatment of non-small cell lung cancer
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.02.064openalex-snapshot
Modeling caspase-1 inhibition: Implications for catalytic mechanism and drug design
inferred← citeshttps://doi.org/10.1016/j.ejmech.2020.112802openalex-snapshot
Design, synthesis, antitrypanosomal activity, DNA/RNA binding and in vitro ADME profiling of novel imidazoline-substituted 2-arylbenzimidazoles
inferred← citeshttps://doi.org/10.1016/j.fitote.2025.106875openalex-snapshot
UHPLC-QTOF-MS/MS metabolomic profiling and in silico-in vivo evaluation of Gliricidia sepium leaves for renoprotection in diabetic nephropathy
inferred← citeshttps://doi.org/10.1016/j.foodres.2026.118447openalex-snapshot
Diospyros kaki leaf polyphenolic extract as a new edible source of anti-glycative agents: bioaccessibility and structure-activity relationship investigation
inferred← citeshttps://doi.org/10.1016/j.heliyon.2024.e33814openalex-snapshot
Structural and theoretical exploration of a multi-methoxy chalcone: Synthesis, quantum theory, electrostatics, molecular packing, DFT analysis, and in-silico anti-cancer evaluation
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2025.141408openalex-snapshot
Accurate prediction of DNA-Intercalator binding energies: Ensemble of short or long molecular dynamics simulations?
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2026.153525openalex-snapshot
Variant-specific pharmacophoric shifts in glucagon-like peptide-1 receptor–orforglipron complexes revealed by Boltz-2 co-folding and membrane molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2023.122621openalex-snapshot
Integration of terpesomes loaded Levocetrizine dihydrochloride gel as a repurposed cure for Methicillin-Resistant Staphylococcus aureus (MRSA)-Induced skin infection; D-optimal optimization, ex-vivo, in-silico, and in-vivo studies
inferred← citeshttps://doi.org/10.1016/j.imu.2021.100617openalex-snapshot
Computational prediction of nimbanal as potential antagonist of respiratory syndrome coronavirus
inferred← citeshttps://doi.org/10.1016/j.jep.2026.122357openalex-snapshot
Potential wound healing effects of Combretum aculeatum Vent. aerial parts; FOXO1/MIP2 modulation supported by LC-QTOF-MS/MS and molecular docking approaches
inferred← citeshttps://doi.org/10.1016/j.jff.2026.107329openalex-snapshot
Succisa pratensis secondary metabolites as new anti-glycative agents: In vitro chemical and in silico investigations
inferred← citeshttps://doi.org/10.1016/j.jksus.2021.101707openalex-snapshot
Molecular docking and dynamics studies on propolis sulabiroin-A as a potential inhibitor of SARS-CoV-2
inferred← citeshttps://doi.org/10.1016/j.jmgm.2013.09.005openalex-snapshot
Could MM-GBSA be accurate enough for calculation of absolute protein/ligand binding free energies?
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.02.005openalex-snapshot
Interactions between Bcl-xl and its inhibitors: Insights into ligand design from molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.03.005openalex-snapshot
Aldose reductase inhibitors for diabetic complications: Receptor induced atom-based 3D-QSAR analysis, synthesis and biological evaluation
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.11.005openalex-snapshot
Inclusion complexation of pinostrobin with various cyclodextrin derivatives
inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.06.008openalex-snapshot
Binding affinity models for Falcipain inhibition based on the Linear Interaction Energy method
inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.11.019openalex-snapshot
Computational analysis of Amsacrine resistance in human topoisomerase II alpha mutants (R487K and E571K) using homology modeling, docking and all-atom molecular dynamics simulation in explicit solvent
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.12.001openalex-snapshot
Studying the recognition mechanism of TcaR and ssDNA using molecular dynamic simulations
inferred← citeshttps://doi.org/10.1016/j.jmgm.2020.107767openalex-snapshot
In silico study for prediction of novel bioactivities of the endophytic fungal alkaloid, mycoleptodiscin B for human targets
inferred← citeshttps://doi.org/10.1016/j.jmgm.2023.108503openalex-snapshot
Computational Analysis of Drug Resistance of Taxanes Bound to Human Β-Tubulin Mutant (D26e)
inferred← citeshttps://doi.org/10.1016/j.molliq.2019.110965openalex-snapshot
Encapsulation of alpha-mangostin and hydrophilic beta-cyclodextrins revealed by all-atom molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.125743openalex-snapshot
Atranorin is a novel potential candidate drug for treating myelodysplastic syndrome
inferred← citeshttps://doi.org/10.1016/j.molliq.2026.129382openalex-snapshot
The discovery of novel AKT inhibitor (4-(purin-6-yl)piperazin-1-yl)(benzofuran-2-yl)methanone for treatment of myeloid neoplasms: Computer modelling, synthesis and biological activity
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133813openalex-snapshot
Identification of novel benzimidazole-based small molecule targeting dual targets Tankyrase and Bcl2 to induce apoptosis in Colon cancer
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.137573openalex-snapshot
Click synthesis, anticancer and molecular docking evaluation of some hexahydro-6H-indolo[2,3-b]quinoxalines incorporated triazole moiety
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.140245openalex-snapshot
Targeting cancer with novel tetra-1,2,3-triazole hybrids: Synthesis, biological evaluation, and molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.141724openalex-snapshot
Development of some derivatives of pyrimidine-5-carbonitrile as inhibitors of PI3K and screening of their anticancer activity
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.143107openalex-snapshot
Novel Pyrano[2,3-c]pyrazole derivatives: Synthesis, spectroscopic characterization, and In Silico evaluation of interactions with VEGFR-1 and aromatase
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144069openalex-snapshot
2-(Methylthio)-4-morpholino-6-thioxo-1,6-dihydropyrimidine-5-carbaldehyde as a Scaffold for discovery of PI3K inhibitor
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.146235openalex-snapshot
N-(3-(benzylthio)-4H-1,2,4-triazol-4-yl)-4,6-dimorpholino-1,3,5-triazin-2-amine: Synthesis, crystal structure, DFT insights, optical properties, molecular modeling and cytotoxicity
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.147014openalex-snapshot
Synthesis, characterization and anti-microbial screening of novel ethyl 3-benzoyl-7-(3-phenyl propyl) indolizine-1-carboxylate derivatives: In silico and in vitro analysis
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.147215openalex-snapshot
Multitarget anti-inflammatory celecoxib-based hybrids: Design, synthesis, and mechanistic evaluation of COX-2/5-LOX/sEH modulation with liposomal formulation, ADMET profiling, and molecular dynamics studies
inferred← citeshttps://doi.org/10.1016/j.procs.2017.05.268openalex-snapshot
Towards a better understanding of on and off target effects of the lymphocyte-specific kinase LCK for the development of novel and safer pharmaceuticals
inferred← citeshttps://doi.org/10.1016/j.saa.2017.10.017openalex-snapshot
Deciphering the complexation process of a fluoroquinolone antibiotic, levofloxacin, with bovine serum albumin in the presence of additives
inferred← citeshttps://doi.org/10.1021/acs.biochem.0c00946openalex-snapshot
p53 Is Potentially Regulated by Cyclophilin D in the Triple-Proline Loop of the DNA Binding Domain
inferred← citeshttps://doi.org/10.1021/acs.chemrev.9b00055openalex-snapshot
End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design
inferred← citeshttps://doi.org/10.1021/acs.jced.5c00615openalex-snapshot
Comprehensive Physicochemical Investigation of a Water-Soluble Adduct of C 70 with l -Methionine and l -Cysteine
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00116openalex-snapshot
Rigorous Free Energy Simulations in Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00558openalex-snapshot
An ABSINTH-Based Protocol for Predicting Binding Affinities between Proteins and Small Molecules
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00730openalex-snapshot
Antioxidant and Anticancer Properties of Functionalized Ferrocene with Hydroxycinnamate DerivativesAn Integrated Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00091openalex-snapshot
VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein–Ligand Binding Free Energy Calculations
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00219openalex-snapshot
Effect of Stapling on the Thermodynamics of mdm2–p53 Binding
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00410openalex-snapshot
Improving the Performance of MM/PBSA in Protein–Protein Interactions via the Screening Electrostatic Energy
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00919openalex-snapshot
ChemFlow─From 2D Chemical Libraries to Protein–Ligand Binding Free Energies
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01577openalex-snapshot
Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00543openalex-snapshot
Hit Identification Driven by Combining Artificial Intelligence and Computational Chemistry Methods: A PI5P4K-β Case Study
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00602openalex-snapshot
Predicting Protein–Peptide Interactions: Benchmarking Deep Learning Techniques and a Comparison with Focused Docking
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02282openalex-snapshot
Computational Pipeline for Accelerating the Design of Glycomimetics
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00196openalex-snapshot
Improved Computation of Protein–Protein Relative Binding Energies with the Nwat-MMGBSA Method
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00347openalex-snapshot
Statistical Analysis on the Performance of Molecular Mechanics Poisson–Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00355openalex-snapshot
Ligand Strain and Entropic Effects on the Binding of Macrocyclic and Linear Inhibitors: Molecular Modeling of Penicillopepsin Complexes
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00892openalex-snapshot
How to Computationally Stack the Deck for Hit-to-Lead Generation: In Silico Molecular Interaction Energy Profiling for de Novo siRNA Guide Strand Surrogate Selection
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00978openalex-snapshot
Multibasin Quasi-Harmonic Approach for the Calculation of the Configurational Entropy of Small Molecules in Solution
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c02127openalex-snapshot
Molecular Dynamics Workflows to Compute Large-Scale Sets of Absolute Binding Free Energies Aiding Drug Candidate and Binding Pose Selection
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01192openalex-snapshot
Statistical Mechanics of Ligand–Receptor Noncovalent Association, Revisited: Binding Site and Standard State Volumes in Modern Alchemical Theories
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c01569openalex-snapshot
Mining Natural Products for Macrocycles to Drug Difficult Targets
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c01096openalex-snapshot
Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c01834openalex-snapshot
Development of a Covalent Inhibitor of c-Jun N-Terminal Protein Kinase (JNK) 2/3 with Selectivity over JNK1
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b02042openalex-snapshot
Structure-Based Identification of Novel Ligands Targeting Multiple Sites within a Chemokine–G-Protein-Coupled-Receptor Interface
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b01820openalex-snapshot
Blocking Alcoholic Steatosis in Mice with a Peripherally Restricted Purine Antagonist of the Type 1 Cannabinoid Receptor
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b00336openalex-snapshot
Difluoromethylene at the γ-Lactam α-Position Improves 11-Deoxy-8-aza-PGE 1 Series EP 4 Receptor Binding and Activity: 11-Deoxy-10,10-difluoro-8-aza-PGE 1 Analog (KMN-159) as a Potent EP 4 Agonist
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c01269openalex-snapshot
Structural Changes beyond the EF-Hand Contribute to Apparent Calcium Binding Affinities: Insights from Parvalbumins
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c04085openalex-snapshot
MnM-W-MMGBSA: A Computational Strategy to Improve Relative Binding Free Energies of Protein–Protein Interaction Systems
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6b02666openalex-snapshot
Understanding Ion Binding Affinity and Selectivity in β-Parvalbumin Using Molecular Dynamics and Mean Spherical Approximation Theory
inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b10749openalex-snapshot
Antibodies as Carrier Molecules: Encapsulating Anti-Inflammatory Drugs inside Herceptine
inferred← citeshttps://doi.org/10.1021/acs.jpcb.8b10767openalex-snapshot
In Silico Design of New Inhibitors Against Hemagglutinin of Influenza
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.7b00005openalex-snapshot
Side Fenestrations Provide an “Anchor” for a Stable Binding of A1899 to the Pore of TASK-1 Potassium Channels
inferred← citeshttps://doi.org/10.1021/acschembio.6c00240openalex-snapshot
Design and Development of a Novel LXRβ/PPARδ Dual Agonist for Memory Impairment and Pathology in 3xTg-AD Animal Model of Alzheimer’s Disease
inferred← citeshttps://doi.org/10.1021/acsinfecdis.0c00566openalex-snapshot
Structural Basis for Inhibitor Potency and Selectivity of Plasmodium falciparum Phosphatidylinositol 4-Kinase Inhibitors
inferred← citeshttps://doi.org/10.1021/acsomega.1c04996openalex-snapshot
Prediction of Binding Free Energy of Protein–Ligand Complexes with a Hybrid Molecular Mechanics/Generalized Born Surface Area and Machine Learning Method
inferred← citeshttps://doi.org/10.1021/acsomega.5c05715openalex-snapshot
Identification of New Small-Molecule SGLT2 Inhibitors: In-Silico Approach to Therapeutics for Diabetes-Related Complications
inferred← citeshttps://doi.org/10.1021/ci4005145openalex-snapshot
Toward Fully Automated High Performance Computing Drug Discovery: A Massively Parallel Virtual Screening Pipeline for Docking and Molecular Mechanics/Generalized Born Surface Area Rescoring to Improve Enrichment
inferred← citeshttps://doi.org/10.1021/ci400628qopenalex-snapshot
Virtual Screening of PRK1 Inhibitors: Ensemble Docking, Rescoring Using Binding Free Energy Calculation and QSAR Model Development
inferred← citeshttps://doi.org/10.1021/ci5002185openalex-snapshot
A Computational Approach to Enzyme Design: Predicting ω-Aminotransferase Catalytic Activity Using Docking and MM-GBSA Scoring
inferred← citeshttps://doi.org/10.1021/ci500309aopenalex-snapshot
Reranking Docking Poses Using Molecular Simulations and Approximate Free Energy Methods
inferred← citeshttps://doi.org/10.1021/ci5003735openalex-snapshot
Improving Docking Results via Reranking of Ensembles of Ligand Poses in Multiple X-ray Protein Conformations with MM-GBSA
inferred← citeshttps://doi.org/10.1021/ct400045dopenalex-snapshot
Explicit Ligand Hydration Shells Improve the Correlation between MM-PB/GBSA Binding Energies and Experimental Activities
inferred← citeshttps://doi.org/10.1021/ct500189sopenalex-snapshot
Leveraging Data Fusion Strategies in Multireceptor Lead Optimization MM/GBSA End-Point Methods
inferred← citeshttps://doi.org/10.1021/ml4003875openalex-snapshot
Discovery of Tertiary Amine and Indole Derivatives as Potent RORγt Inverse Agonists
inferred← citeshttps://doi.org/10.1038/s41467-021-21224-1openalex-snapshot
Eltrombopag directly inhibits BAX and prevents cell death
inferred← citeshttps://doi.org/10.1038/s41598-018-31959-5openalex-snapshot
Deciphering the Odorant Binding, Activation, and Discrimination Mechanism of Dhelobp21 from Dastarus Helophoroides
inferred← citeshttps://doi.org/10.1038/s41598-020-72840-8openalex-snapshot
Dual COX and 5-LOX inhibition by clerodane diterpenes from seeds of Polyalthia longifolia (Sonn.) Thwaites
inferred← citeshttps://doi.org/10.1038/s41598-024-71198-5openalex-snapshot
Assessment of the in vitro anti-diabetic activity with molecular dynamic simulations of limonoids isolated from Adalia lemon peels
inferred← citeshttps://doi.org/10.1038/s41598-024-77854-0openalex-snapshot
Combating COVID-19 and its co-infection by Aspergillus tamarii SP73-EGY using in vitro and in silico Studies
inferred← citeshttps://doi.org/10.1038/s41598-024-80009-wopenalex-snapshot
HDBind: encoding of molecular structure with hyperdimensional binary representations
inferred← citeshttps://doi.org/10.1038/s41598-025-19442-4openalex-snapshot
Anti-inflammatory and cytotoxic assessment of flavonoids isolated from Viola odorata flowers with computer-guided docking study
inferred← citeshttps://doi.org/10.1038/s41598-025-29576-0openalex-snapshot
Computational and bioactivity investigations of flavonoid fraction from Dodonaea viscosa against oxidative stress and inflammation
inferred← citeshttps://doi.org/10.1038/s41598-025-31238-0openalex-snapshot
Pharmacological evaluation as analgesic and anti-inflammatory and molecular docking of newly synthesized nitrogen heterocyclic derivatives
inferred← citeshttps://doi.org/10.1038/s41598-025-88481-8openalex-snapshot
Exploring Echinacea angustifolia for anti-viral compounds against Zika virus RNA-dependent RNA polymerase: a computational study
inferred← citeshttps://doi.org/10.1038/s41598-025-95537-2openalex-snapshot
Naringin attenuates angiotensin II induced cardiac hypertrophy by inhibiting carbonic anhydrase II
inferred← citeshttps://doi.org/10.1038/s41598-026-39782-zopenalex-snapshot
Cytotoxic activity of marine derived bioactive compounds from red sea sponges supported by LC-MS/MS profiling and molecular docking
inferred← citeshttps://doi.org/10.1038/s41598-026-45654-3openalex-snapshot
Synthesis, antioxidant and antimicrobial activities, molecular docking study of new pyrimidine derivatives
inferred← citeshttps://doi.org/10.1038/srep33438openalex-snapshot
A highly efficient sorbitol dehydrogenase from Gluconobacter oxydans G624 and improvement of its stability through immobilization
inferred← citeshttps://doi.org/10.1039/c3dt52505hopenalex-snapshot
Interaction of oxovanadium( iv )–salphen complexes with bovine serum albumin and their cytotoxicity against cancer
inferred← citeshttps://doi.org/10.1039/c3ob40870aopenalex-snapshot
Assessing the differential action on cancer cells of LDH-A inhibitors based on the N-hydroxyindole-2-carboxylate (NHI) and malonic (Mal) scaffolds
inferred← citeshttps://doi.org/10.1039/c4cp01388copenalex-snapshot
Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set
inferred← citeshttps://doi.org/10.1039/c4cs00351aopenalex-snapshot
Synthetic biology for the directed evolution of protein biocatalysts: navigating sequence space intelligently
inferred← citeshttps://doi.org/10.1039/c5cp06734kopenalex-snapshot
A study on the interactions of amino acids with nitrogen doped graphene; docking, MD simulation, and QM/MM studies
inferred← citeshttps://doi.org/10.1039/c5mb00003copenalex-snapshot
Understanding the binding of inhibitors of matrix metalloproteinases by molecular docking, quantum mechanical calculations, molecular dynamics simulations, and a MMGBSA/MMBappl study
inferred← citeshttps://doi.org/10.1039/c6cp01128dopenalex-snapshot
Molecular dynamics investigations of regioselectivity of anionic/aromatic substrates by a family of enzymes: a case study of diclofenac binding in CYP2C isoforms
inferred← citeshttps://doi.org/10.1039/c6mb00827eopenalex-snapshot
Molecular dynamics investigations of membrane-bound CYP2C19 polymorphisms reveal distinct mechanisms for peripheral variants by long-range effects on the enzymatic activity
inferred← citeshttps://doi.org/10.1039/c7md00457eopenalex-snapshot
Design, synthesis and biological evaluation of tacrine-1,2,3-triazole derivatives as potent cholinesterase inhibitors
inferred← citeshttps://doi.org/10.1039/c7ra01376kopenalex-snapshot
Delving into Zika virus structural dynamics – a closer look at NS3 helicase loop flexibility and its role in drug discovery
inferred← citeshttps://doi.org/10.1039/c9ra08047copenalex-snapshot
Molecular modeling provides a structural basis for PERK inhibitor selectivity towards RIPK1
inferred← citeshttps://doi.org/10.1039/d2md00143hopenalex-snapshot
Novel tetrahydropyrimidinyl-substituted benzimidazoles and benzothiazoles: synthesis, antibacterial activity, DNA interactions and ADME profiling
inferred← citeshttps://doi.org/10.1039/d3nj05761eopenalex-snapshot
Click synthesis of novel 6-((1 H -1,2,3-triazol-4-yl)methyl)-6 H -indolo[2,3- b ]quinoxalines for in vitro anticancer evaluation and docking studies
inferred← citeshttps://doi.org/10.1039/d3ra05942aopenalex-snapshot
Bioactivity of dihydropyrimidinone derivatives as inhibitors of cyclooxygenase-2 (COX-2): an in silico approach
inferred← citeshttps://doi.org/10.1039/d6ra00668jopenalex-snapshot
Rational design of click-assembled chiral dendrimers: anticancer activity and molecular dynamics study
inferred← citeshttps://doi.org/10.1039/d6ra01413eopenalex-snapshot
Click chemistry of phenyl 1,2,3-triazole–2-pyridylpiperazine hybrids: synthesis, targeted anticancer activity, molecular modeling and computational studies
inferred← citeshttps://doi.org/10.1039/d6ra05392kopenalex-snapshot
Novel bis(benzylidene)-6-methyl-2-thiouracil derivatives: design, synthesis, and molecular docking as potential antimicrobial agents against multidrug-resistant pathogenic bacteria
inferred← citeshttps://doi.org/10.1063/1.5055799openalex-snapshot
Refining evERdock: Improved selection of good protein-protein complex models achieved by MD optimization and use of multiple conformations
inferred← citeshttps://doi.org/10.1074/jbc.m113.525915openalex-snapshot
Converting the Yeast Arginine Can1 Permease to a Lysine Permease
inferred← citeshttps://doi.org/10.1080/07391102.2019.1602078openalex-snapshot
Identification of novel small molecule non-peptidomimetic inhibitor for prolyl oligopeptidase through in silico and in vitro approaches
inferred← citeshttps://doi.org/10.1080/07391102.2019.1668301openalex-snapshot
Formation of the inclusion complex of water soluble fluorescent calix[4]arene and naringenin: solubility, cytotoxic effect and molecular modeling studies
inferred← citeshttps://doi.org/10.1080/07391102.2019.1696231openalex-snapshot
Identification of peptidomimetic compounds as potential inhibitors against MurA enzyme of Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1080/07391102.2020.1797538openalex-snapshot
Polysaccharides like pentagalloylglucose, parishin a and stevioside inhibits the viral entry by binding the Zika virus envelope protein
inferred← citeshttps://doi.org/10.1080/07391102.2020.1822209openalex-snapshot
A computational approach to drug repurposing against SARS-CoV-2 RNA dependent RNA polymerase (RdRp)
inferred← citeshttps://doi.org/10.1080/07391102.2020.1832918openalex-snapshot
Designed thiazolidines: an arsenal for the inhibition of nsP3 of CHIKV using molecular docking and MD simulations
showing the first 200 of 329 · page through all 329
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.