On the public citation graph
MM-GB/SA Rescoring of Docking Poses in Structure-Based Lead Optimization
0 signed · 266 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known work and none has been retracted — and get a dated CiteStamped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/10.1002/0470845015openalex-snapshot
Encyclopedia of Computational Chemistry
inferredcites →https://doi.org/10.1002/prot.20088openalex-snapshot
A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance
inferredcites →https://doi.org/10.1002/prot.21180openalex-snapshot
Critical evaluation of methods to incorporate entropy loss upon binding in high‐throughput docking
inferredcites →https://doi.org/10.1006/jmbi.1996.0477openalex-snapshot
A Fast Flexible Docking Method using an Incremental Construction Algorithm
inferredcites →https://doi.org/10.1006/jmbi.1996.0897openalex-snapshot
Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
inferredcites →https://doi.org/10.1007/s002140000216openalex-snapshot
How accurate can molecular dynamics/linear response and Poisson-Boltzmann/solvent accessible surface calculations be for predicting relative binding affinities? Acetylcholinesterase huprine inhibitors as a test case
inferredcites →https://doi.org/10.1016/0022-2836(82)90153-xopenalex-snapshot
A geometric approach to macromolecule-ligand interactions
inferredcites →https://doi.org/10.1016/j.cbpa.2004.05.001openalex-snapshot
High-throughput docking as a source of novel drug leads
inferredcites →https://doi.org/10.1016/s0014-827x(98)00103-7openalex-snapshot
Perspectives of non-nucleoside reverse transcriptase inhibitors (NNRTIs) in the therapy of HIV-1 infection
inferredcites →https://doi.org/10.1016/s0960-894x(01)00825-3openalex-snapshot
Estimation of Binding Affinities for Celecoxib Analogues with COX-2 via Monte Carlo-Extended Linear Response
inferredcites →https://doi.org/10.1016/s0960-894x(97)00115-7openalex-snapshot
Rational design of selective thrombin inhibitors
inferredcites →https://doi.org/10.1016/s0960-894x(98)00079-1openalex-snapshot
Discovery of LB30057, a benzamidrazone-based selective oral thrombin inhibitor
inferredcites →https://doi.org/10.1016/s0960-894x(98)00249-2openalex-snapshot
Synthesis and anti-HIV activities of urea-pETT analogs belonging to a new class of potent non-nucleoside HIV-1 Reverse transcriptase inhibitors
inferredcites →https://doi.org/10.1016/s0960-894x(98)00456-9openalex-snapshot
Benzylamine-based selective and orally bioavailable inhibitors of thrombin
inferredcites →https://doi.org/10.1016/s0969-2126(02)00799-2openalex-snapshot
Structure-Based Discovery of a Novel, Noncovalent Inhibitor of AmpC β-Lactamase
inferredcites →https://doi.org/10.1016/s1359-6446(97)01163-xopenalex-snapshot
Virtual screening—an overview
inferredcites →https://doi.org/10.1016/s1367-5931(02)00339-3openalex-snapshot
Lead discovery using molecular docking
inferredcites →https://doi.org/10.1021/ar00161a004openalex-snapshot
Free energy calculations: a breakthrough for modeling organic chemistry in solution
inferredcites →https://doi.org/10.1021/ar010030mopenalex-snapshot
Free Energy Simulations Come of Age: Protein−Ligand Recognition
inferredcites →https://doi.org/10.1021/ci0502855openalex-snapshot
Physics-Based Scoring of Protein−Ligand Complexes: Enrichment of Known Inhibitors in Large-Scale Virtual Screening
inferredcites →https://doi.org/10.1021/cr00023a004openalex-snapshot
Free energy calculations: Applications to chemical and biochemical phenomena
inferredcites →https://doi.org/10.1021/ct6003406openalex-snapshot
Improving Docking Accuracy through Molecular Mechanics Generalized Born Optimization and Scoring
inferredcites →https://doi.org/10.1021/ja00172a038openalex-snapshot
Semianalytical treatment of solvation for molecular mechanics and dynamics
inferredcites →https://doi.org/10.1021/ja055438jopenalex-snapshot
Elucidation of Fatty Acid Amide Hydrolase Inhibition by Potent α-Ketoheterocycle Derivatives from Monte Carlo Simulations
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/jm000241hopenalex-snapshot
Binding of a Diverse Set of Ligands to Avidin and Streptavidin: An Accurate Quantitative Prediction of Their Relative Affinities by a Combination of Molecular Mechanics and Continuum Solvent Models
inferredcites →https://doi.org/10.1021/jm000255nopenalex-snapshot
Estimation of Binding Affinities for HEPT and Nevirapine Analogues with HIV-1 Reverse Transcriptase via Monte Carlo Simulations
inferredcites →https://doi.org/10.1021/jm0003992openalex-snapshot
Detailed Analysis of Scoring Functions for Virtual Screening
inferredcites →https://doi.org/10.1021/jm000405uopenalex-snapshot
Estimation of Binding Affinities for Selective Thrombin Inhibitors via Monte Carlo Simulations
inferredcites →https://doi.org/10.1021/jm0100279openalex-snapshot
Are Free Energy Calculations Useful in Practice? A Comparison with Rapid Scoring Functions for the p38 MAP Kinase Protein System
inferredcites →https://doi.org/10.1021/jm010117dopenalex-snapshot
Oxindole-Based Inhibitors of Cyclin-Dependent Kinase 2 (CDK2): Design, Synthesis, Enzymatic Activities, and X-ray Crystallographic Analysis
inferredcites →https://doi.org/10.1021/jm010580qopenalex-snapshot
Prediction of Activity for Nonnucleoside Inhibitors with HIV-1 Reverse Transcriptase Based on Monte Carlo Simulations
inferredcites →https://doi.org/10.1021/jm010853hopenalex-snapshot
Structure-Based Design, Synthesis, and Biological Evaluation of Conformationally Restricted Novel 2-Alkylthio-6-[1-(2,6-difluorophenyl)alkyl]- 3,4-dihydro-5-alkylpyrimidin-4(3H)-ones as Non-nucleoside Inhibitors of HIV-1 Reverse Transcriptase
inferredcites →https://doi.org/10.1021/jm0200660openalex-snapshot
Design, Synthesis, and Activity of a Novel Series of Factor Xa Inhibitors: Optimization of Arylamidine Groups
inferredcites →https://doi.org/10.1021/jm0300173openalex-snapshot
Nuclear Hormone Receptor Targeted Virtual Screening
inferredcites →https://doi.org/10.1021/jm030288dopenalex-snapshot
Analyses of Activity for Factor Xa Inhibitors Based on Monte Carlo Simulations
inferredcites →https://doi.org/10.1021/jm0304358openalex-snapshot
General Model for Estimation of the Inhibition of Protein Kinases Using Monte Carlo Simulations
inferredcites →https://doi.org/10.1021/jm0306430openalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
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/jm050362nopenalex-snapshot
A Critical Assessment of Docking Programs and Scoring Functions
inferredcites →https://doi.org/10.1021/jm050540copenalex-snapshot
Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects
inferredcites →https://doi.org/10.1021/jm051256oopenalex-snapshot
Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes
inferredcites →https://doi.org/10.1021/jm060522aopenalex-snapshot
Accurate Prediction of the Relative Potencies of Members of a Series of Kinase Inhibitors Using Molecular Docking and MM-GBSA Scoring
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/jm980536jopenalex-snapshot
A General and Fast Scoring Function for Protein−Ligand Interactions: A Simplified Potential Approach
inferredcites →https://doi.org/10.1021/jm980667kopenalex-snapshot
Design, Synthesis, and Activity of 2,6-Diphenoxypyridine-Derived Factor Xa Inhibitors
inferredcites →https://doi.org/10.1021/jm990352kopenalex-snapshot
Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins
inferredcites →https://doi.org/10.1021/jp003919dopenalex-snapshot
Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides
inferredcites →https://doi.org/10.1023/a:1020155510718openalex-snapshot
A review of protein-small molecule docking methods
inferredcites →https://doi.org/10.1038/nature03197openalex-snapshot
Virtual screening of chemical libraries
inferredcites →https://doi.org/10.1039/b608269fopenalex-snapshot
Molecular mechanics methods for predicting protein–ligand binding
inferredcites →https://doi.org/10.1093/protein/7.3.385openalex-snapshot
A new method for predicting binding affinity in computer-aided drug design
inferredcites →https://doi.org/10.1111/j.1747-0285.2005.00327.xopenalex-snapshot
Use of an Induced Fit Receptor Structure in Virtual Screening
inferredcites →https://doi.org/10.1128/aac.46.6.1640-1646.2002openalex-snapshot
Potency of Nonnucleoside Reverse Transcriptase Inhibitors (NNRTIs) Used in Combination with Other Human Immunodeficiency Virus NNRTIs, NRTIs, or Protease Inhibitors
inferredcites →https://doi.org/10.1128/aac.48.1.337-339.2004openalex-snapshot
In Vitro Evaluation of Nonnucleoside Reverse Transcriptase Inhibitors UC-781 and TMC120-R147681 as Human Immunodeficiency Virus Microbicides
inferredcites →https://doi.org/10.1177/1087057105281220openalex-snapshot
Virtual Ligand Screening against Escherichia coli Dihydrofolate Reductase: Improving Docking Enrichment Using Physics-Based Methods
inferredcites →https://doi.org/10.2174/092986706779026165openalex-snapshot
Towards Predictive Ligand Design With Free-Energy Based Computational Methods?
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527633326.ch7openalex-snapshot
The Challenge of Affinity Prediction: Scoring Functions for Structure‐Based Virtual Screening
inferred← citeshttps://doi.org/10.1002/9783527645947.ch12openalex-snapshot
Scoring Functions for Protein–Ligand Interactions
inferred← citeshttps://doi.org/10.1002/chin.200833213openalex-snapshot
ChemInform Abstract: MM‐GB/SA Rescoring of Docking Poses in Structure‐Based Lead Optimization.
inferred← citeshttps://doi.org/10.1002/cmdc.200900501openalex-snapshot
Understanding Kinase Selectivity Through Energetic Analysis of Binding Site Waters
inferred← citeshttps://doi.org/10.1002/cmdc.201000507openalex-snapshot
Discovering Small‐Molecule Estrogen Receptor α/Coactivator Binding Inhibitors: High‐Throughput Screening, Ligand Development, and Models for Enhanced Potency
inferred← citeshttps://doi.org/10.1002/ejoc.201200190openalex-snapshot
Design and Diastereoselective Synthesis of C‐2,C‐20‐Diaryl Steroidal Derivatives
inferred← citeshttps://doi.org/10.1002/jcc.21306openalex-snapshot
Drug efficiency indices for improvement of molecular docking scoring functions
inferred← citeshttps://doi.org/10.1002/jcc.21372openalex-snapshot
Fast and accurate predictions of binding free energies using MM‐PBSA and MM‐GBSA
inferred← citeshttps://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
inferred← citeshttps://doi.org/10.1002/jcc.22888openalex-snapshot
Assessment of free energy predictors for ligand binding to a methyllysine histone code reader
inferred← citeshttps://doi.org/10.1002/jcc.24011openalex-snapshot
Comparison of radii sets, entropy, QM methods, and sampling on MM‐PBSA , MM‐GBSA , and QM/MM‐GBSA ligand binding energies of F . tularensis enoyl‐ ACP reductase ( F abI)
inferred← citeshttps://doi.org/10.1002/jcc.24473openalex-snapshot
Exponential repulsion improves structural predictability of molecular docking
inferred← citeshttps://doi.org/10.1002/jmr.2848openalex-snapshot
Understanding the disrupting mechanism of the Tau aggregation motif “ 306 VQIVYK 311 ” by phenylthiazolyl‐hydrazides inhibitors
inferred← citeshttps://doi.org/10.1002/minf.201200139openalex-snapshot
Binding Mechanism of Inhibitors to CDK5/p25 Complex: Free Energy Calculation and Ranking Aggregation Analysis
inferred← citeshttps://doi.org/10.1002/minf.201400048openalex-snapshot
Analysis of the Resistance of Hepatitis C Virus NS5B Polymerase Inhibitors via Docking and Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1002/pro.177openalex-snapshot
High‐energy water sites determine peptide binding affinity and specificity of PDZ domains
inferred← citeshttps://doi.org/10.1002/pro.4622openalex-snapshot
Allosteric inhibition of TEM ‐1 β lactamase: Microsecond molecular dynamics simulations provide mechanistic insights
inferred← citeshttps://doi.org/10.1002/prot.22767openalex-snapshot
New hypotheses about the structure–function of proprotein convertase subtilisin/kexin type 9: Analysis of the epidermal growth factor‐like repeat A docking site using WaterMap
inferred← citeshttps://doi.org/10.1002/prot.25322openalex-snapshot
Predicting binding modes of reversible peptide-based inhibitors of falcipain-2 consistent with structure-activity relationships
inferred← citeshttps://doi.org/10.1002/slct.202506174openalex-snapshot
Discovery of Potent Quinazolinone Inhibitors Against SARS‐CoV‐2 Mpro via an Integrated Computational Strategy
inferred← citeshttps://doi.org/10.1002/wcms.1544openalex-snapshot
Structure based virtual screening: Fast and slow
inferred← citeshttps://doi.org/10.1002/wcms.18openalex-snapshot
Outstanding challenges in protein–ligand docking and structure‐based virtual screening
inferred← citeshttps://doi.org/10.1007/978-1-4939-2486-8_1openalex-snapshot
Solvation Methods for Protein–Ligand Docking
inferred← citeshttps://doi.org/10.1007/978-1-4939-2914-6_17openalex-snapshot
Docking and Virtual Screening Strategies for GPCR Drug Discovery
inferred← citeshttps://doi.org/10.1007/978-1-4939-6798-8_14openalex-snapshot
Investigating Protein–Peptide Interactions Using the Schrödinger Computational Suite
inferred← citeshttps://doi.org/10.1007/978-1-61779-465-0_17openalex-snapshot
MM-GB/SA Rescoring of Docking Poses
inferred← citeshttps://doi.org/10.1007/978-1-61779-520-6_9openalex-snapshot
Leveraging Structural Information for the Discovery of New Drugs: Computational Methods
inferred← citeshttps://doi.org/10.1007/978-3-030-18375-2_11openalex-snapshot
Molecular Modeling and Drug Design Techniques in Microbial Drug Discovery
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/s00044-016-1632-9openalex-snapshot
Synthesis and evaluation of antiproliferative activity of novel quinazolin-4(3H)-one derivatives
inferred← citeshttps://doi.org/10.1007/s00894-011-0978-7openalex-snapshot
In silico screening for antibiotic escort molecules to overcome efflux
inferred← citeshttps://doi.org/10.1007/s10822-010-9320-1openalex-snapshot
Screening of benzamidine-based thrombin inhibitors via a linear interaction energy in continuum electrostatics model
inferred← citeshttps://doi.org/10.1007/s10822-010-9349-1openalex-snapshot
Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution
inferred← citeshttps://doi.org/10.1007/s10822-010-9356-2openalex-snapshot
Chemical space sampling by different scoring functions and crystal structures
inferred← citeshttps://doi.org/10.1007/s10822-011-9413-5openalex-snapshot
Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors
inferred← citeshttps://doi.org/10.1007/s10822-021-00389-3openalex-snapshot
Improving virtual screening results with MM/GBSA and MM/PBSA rescoring
inferred← citeshttps://doi.org/10.1007/s11030-023-10686-8openalex-snapshot
A computational study to identify Sesamol derivatives as NRF2 activator for protection against drug-induced liver injury (DILI)
inferred← citeshttps://doi.org/10.1007/s11030-025-11453-7openalex-snapshot
Integrative gene target mapping, RNA sequencing, in silico molecular docking, ADMET profiling and molecular dynamics simulation study of marine derived molecules for type 1 diabetes mellitus
inferred← citeshttps://doi.org/10.1007/s44371-026-00855-7openalex-snapshot
Computational design and AI driven discovery of anaplastic lymphoma kinase inhibitors for non small cell lung cancer treatment
inferred← citeshttps://doi.org/10.1016/b978-0-12-398456-2.00006-2openalex-snapshot
The Atomic Level Interaction of Polyphenols with the Aβ Oligomer Aggregate, A Molecular Dynamic Guidance for Rational Drug Design
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/b978-0-12-816125-8.00006-7openalex-snapshot
Molecular Docking: A Structure-Based Approach for Drug Repurposing
inferred← citeshttps://doi.org/10.1016/b978-0-12-822312-3.00012-6openalex-snapshot
Application of Docking for Lead Optimization
inferred← citeshttps://doi.org/10.1016/j.bbrc.2022.08.029openalex-snapshot
Virtual screening and molecular dynamics simulation for identification of natural antiviral agents targeting SARS-CoV-2 NSP10
inferred← citeshttps://doi.org/10.1016/j.bcp.2023.115452openalex-snapshot
Pharmacological characterization of second generation FXR agonists as effective EphA2 antagonists: A successful application of target hopping approach
inferred← citeshttps://doi.org/10.1016/j.bmc.2010.05.060openalex-snapshot
Identification of novel bacterial histidine biosynthesis inhibitors using docking, ensemble rescoring, and whole-cell assays
inferred← citeshttps://doi.org/10.1016/j.bmc.2011.10.010openalex-snapshot
Design and synthesis of simplified taxol analogs based on the T-Taxol bioactive conformation
inferred← citeshttps://doi.org/10.1016/j.bmc.2015.12.046openalex-snapshot
Investigating molecular dynamics-guided lead optimization of EGFR inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmc.2022.116819openalex-snapshot
Photoaffinity labeling of benzophenone-containing salicylanilide compounds to give an insight into the mechanism in disrupting peptidoglycan formation
inferred← citeshttps://doi.org/10.1016/j.bmcl.2009.10.077openalex-snapshot
Identification of novel agonists of the integrin CD11b/CD18
inferred← citeshttps://doi.org/10.1016/j.bmcl.2010.09.019openalex-snapshot
Identification of optimum computational protocols for modeling the aryl hydrocarbon receptor (AHR) and its interaction with ligands
inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.03.017openalex-snapshot
In silico binding free energy predictability with π–π interaction energy-augmented scoring function: Benzimidazole Raf inhibitors as a case study
inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.10.039openalex-snapshot
Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2016.09.058openalex-snapshot
Targeting prostate cancer with compounds possessing dual activity as androgen receptor antagonists and HDAC6 inhibitors
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2016.02.012openalex-snapshot
Structure-based design and confirmation of peptide ligands for neuronal polo-like kinase to promote neuroregeneration
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2020.103850openalex-snapshot
Pharmacophore-enabled virtual screening, molecular docking and molecular dynamics studies for identification of potent and selective histone deacetylase 8 inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmcr.2021.100028openalex-snapshot
Synthesis of 2,7-diarylpyrazolo [1,5-a] pyrimidine derivatives with antitumor activity. Theoretical identification of targets
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.09.005openalex-snapshot
Discovery of potential and selective COX-1 inhibitory leads using pharmacophore modelling, in silico screening and in vitro evaluation
inferred← citeshttps://doi.org/10.1016/j.ejmech.2021.113705openalex-snapshot
Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review
inferred← citeshttps://doi.org/10.1016/j.imu.2023.101190openalex-snapshot
Deciphering the therapeutic role of Kigelia africana fruit in erectile dysfunction through metabolite profiling and molecular modelling
inferred← citeshttps://doi.org/10.1016/j.isci.2020.101179openalex-snapshot
Auto In Silico Ligand Directing Evolution to Facilitate the Rapid and Efficient Discovery of Drug Lead
inferred← citeshttps://doi.org/10.1016/j.jmb.2010.04.048openalex-snapshot
Adding a Lysine Mimic in the Design of Potent Inhibitors of Histone Lysine Methyltransferases
inferred← citeshttps://doi.org/10.1016/j.jmgm.2010.05.004openalex-snapshot
Understanding the stereospecific interactions of 3-deoxyphosphatidylinositol derivatives with the PTEN phosphatase domain
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.02.002openalex-snapshot
Prediction of the PPARα agonism of fibrates by combined MM–docking approaches
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.03.004openalex-snapshot
Molecular modelling and competition binding study of Br-noscapine and colchicine provide insight into noscapinoid–tubulin binding site
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.2015.01.009openalex-snapshot
Comparing sixteen scoring functions for predicting biological activities of ligands for protein targets
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.10.012openalex-snapshot
Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening
inferred← citeshttps://doi.org/10.1016/j.jtbi.2013.05.014openalex-snapshot
Extra precision docking, free energy calculation and molecular dynamics simulation studies of CDK2 inhibitors
inferred← citeshttps://doi.org/10.1016/j.molcatb.2013.11.017openalex-snapshot
Setting the stage for electron transfer: Molecular basis of ABTS-binding to four laccases from Trametes versicolor at variable pH and protein oxidation state
inferred← citeshttps://doi.org/10.1016/j.molliq.2017.10.021openalex-snapshot
Molecular recognition of naphthoquinone-containing compounds against human DNA topoisomerase IIα ATPase domain: A molecular modeling study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.12.098openalex-snapshot
Design and synthesis of novel sulphamide tethered quinazolinone hybrids as potential antitumor agents
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.146236openalex-snapshot
Synthesis, spectroscopic characterization, antibacterial activity, and computational studies of (E)-4-benzyl-6-(4-chlorophenethyl)-2-(2-oxo-2-phenylethyl)pyridazin-3(2H)-one
inferred← citeshttps://doi.org/10.1016/j.phymed.2020.153390openalex-snapshot
Shufeng Jiedu, a promising herbal therapy for moderate COVID-19:Antiviral and anti-inflammatory properties, pathways of bioactive compounds, and a clinical real-world pragmatic study
inferred← citeshttps://doi.org/10.1016/j.rechem.2024.101766openalex-snapshot
Hybrid virtual screening and molecular dynamics approach for identification of allosteric modulator of EAAT2
inferred← citeshttps://doi.org/10.1016/j.rechem.2026.103462openalex-snapshot
Targeting CDK8 in Cancer therapy: computational discovery of a novel inhibitor via docking, MM-GBSA, molecular dynamics simulations, and pharmacokinetic profiling
inferred← citeshttps://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”
inferred← citeshttps://doi.org/10.1016/s1574-1400(10)06014-7openalex-snapshot
Mean-Force Scoring Functions for Protein–Ligand Binding
inferred← citeshttps://doi.org/10.1017/s0033583511000096openalex-snapshot
Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition
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.jcim.6b00362openalex-snapshot
Relative Binding Free Energy Calculations Applied to Protein Homology Models
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01062openalex-snapshot
Structural Stability Predicts the Binding Mode of Protein–Ligand Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00411openalex-snapshot
Dissecting the Influence of Protein Flexibility on the Location and Thermodynamic Profile of Explicit Water Molecules in Protein–Ligand Binding
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.2c00219openalex-snapshot
Multi-Level High-Throughput Screening for Discovery of Ligands That Inhibit Insulin Aggregation
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/acsmedchemlett.5b00215openalex-snapshot
Discovery of an in Vivo Tool to Establish Proof-of-Concept for MAP4K4-Based Antidiabetic Treatment
inferred← citeshttps://doi.org/10.1021/acsomega.0c02187openalex-snapshot
Binding of 2-(Triazolylthio)acetamides to Metallo-β-lactamase CcrA Determined with NMR
inferred← citeshttps://doi.org/10.1021/cb8002804openalex-snapshot
Exploiting Structural Analysis, in Silico Screening, and Serendipity To Identify Novel Inhibitors of Drug-Resistant Falciparum Malaria
inferred← citeshttps://doi.org/10.1021/ci100214aopenalex-snapshot
Rapid Context-Dependent Ligand Desolvation in Molecular Docking
inferred← citeshttps://doi.org/10.1021/ci100354xopenalex-snapshot
Postprocessing of Docked Protein−Ligand Complexes Using Implicit Solvation Models
inferred← citeshttps://doi.org/10.1021/ci100427jopenalex-snapshot
Molecular Dynamics Simulation, Free Energy Calculation and Structure-Based 3D-QSAR Studies of B-RAF Kinase Inhibitors
inferred← citeshttps://doi.org/10.1021/ci100469nopenalex-snapshot
Predicting Fragment Binding Poses Using a Combined MCSS MM-GBSA Approach
inferred← citeshttps://doi.org/10.1021/ci200033nopenalex-snapshot
A Molecular Mechanics Approach to Modeling Protein–Ligand Interactions: Relative Binding Affinities in Congeneric Series
inferred← citeshttps://doi.org/10.1021/ci2000727openalex-snapshot
Scoring and Lessons Learned with the CSAR Benchmark Using an Improved Iterative Knowledge-Based Scoring Function
inferred← citeshttps://doi.org/10.1021/ci200159gopenalex-snapshot
Molecular Dynamics Simulation and Free Energy Calculation Studies of the Binding Mechanism of Allosteric Inhibitors with p38α MAP Kinase
inferred← citeshttps://doi.org/10.1021/ci2001617openalex-snapshot
New Aryl Hydrocarbon Receptor Homology Model Targeted To Improve Docking Reliability
inferred← citeshttps://doi.org/10.1021/ci200529nopenalex-snapshot
In Silico Mutagenesis and Docking Study ofRalstonia solanacearumRSL Lectin: Performance of Docking Software To Predict Saccharide Binding
inferred← citeshttps://doi.org/10.1021/ci200583topenalex-snapshot
Testing Physical Models of Passive Membrane Permeation
inferred← citeshttps://doi.org/10.1021/ci200626mopenalex-snapshot
Efficient a Priori Identification of Drug Resistant Mutations Using Dead-End Elimination and MM-PBSA.
inferred← citeshttps://doi.org/10.1021/ci300030uopenalex-snapshot
Performance Evaluation of 2D Fingerprint and 3D Shape Similarity Methods in Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci300298dopenalex-snapshot
Numerical Errors in Minimization Based Binding Energy Calculations
inferred← citeshttps://doi.org/10.1021/ci300349sopenalex-snapshot
Are Homology Models Sufficiently Good for Free-Energy Simulations?
inferred← citeshttps://doi.org/10.1021/ci3004754openalex-snapshot
Structural Modeling of HCV NS3/4A Serine Protease Drug-Resistance Mutations Using End-Point Continuum Solvation and Side-Chain Flexibility Calculations
inferred← citeshttps://doi.org/10.1021/ci400067copenalex-snapshot
Improving the Scoring of Protein–Ligand Binding Affinity by Including the Effects of Structural Water and Electronic Polarization
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/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/ci800352copenalex-snapshot
Study of MDM2 Binding to p53-Analogues: Affinity, Helicity, and Applicability to Drug Design
inferred← citeshttps://doi.org/10.1021/ci900022hopenalex-snapshot
QM/MM As a Tool in Fragment Based Drug Discovery. A Cross-Docking, Rescoring Study of Kinase Inhibitors
inferred← citeshttps://doi.org/10.1021/ci900073kopenalex-snapshot
E-Novo: An Automated Workflow for Efficient Structure-Based Lead Optimization
inferred← citeshttps://doi.org/10.1021/ci900497dopenalex-snapshot
Addressing Limitations with the MM-GB/SA Scoring Procedure using the WaterMap Method and Free Energy Perturbation Calculations
inferred← citeshttps://doi.org/10.1021/ct100215copenalex-snapshot
A Displaced-Solvent Functional Analysis of Model Hydrophobic Enclosures
inferred← citeshttps://doi.org/10.1021/ct100390bopenalex-snapshot
An n log n Generalized Born Approximation
inferred← citeshttps://doi.org/10.1021/ct200244popenalex-snapshot
A Direct Comparison of the MM-GB/SA Scoring Procedure and Free-Energy Perturbation Calculations Using Carbonic Anhydrase as a Test Case: Strengths and Pitfalls of Each Approach
inferred← citeshttps://doi.org/10.1021/ct200565uopenalex-snapshot
Improving MM-GB/SA Scoring through the Application of the Variable Dielectric Model
inferred← citeshttps://doi.org/10.1021/ct3001377openalex-snapshot
Assessing the Performance of Metadynamics and Path Variables in Predicting the Binding Free Energies of p38 Inhibitors
inferred← citeshttps://doi.org/10.1021/ct3010485openalex-snapshot
Improved Generalized Born Solvent Model Parameters for Protein Simulations
inferred← citeshttps://doi.org/10.1021/ja906058wopenalex-snapshot
Energetics of Displacing Water Molecules from Protein Binding Sites: Consequences for Ligand Optimization
inferred← citeshttps://doi.org/10.1021/jm100198topenalex-snapshot
Click Chemistry Approach to New N-Substituted Aminocyclitols as Potential Pharmacological Chaperones for Gaucher Disease
inferred← citeshttps://doi.org/10.1021/jm1002952openalex-snapshot
Diarylaniline Derivatives as a Distinct Class of HIV-1 Non-nucleoside Reverse Transcriptase Inhibitors
inferred← citeshttps://doi.org/10.1021/jm301890kopenalex-snapshot
Amino Acid Conjugates of Lithocholic Acid As Antagonists of the EphA2 Receptor
inferred← citeshttps://doi.org/10.1021/jm400542hopenalex-snapshot
Investigation of the Noncovalent Binding Mode of Covalent Proteasome Inhibitors around the Transition State by Combined Use of Cyclopropylic Strain-Based Conformational Restriction and Computational Modeling
inferred← citeshttps://doi.org/10.1021/jp501216zopenalex-snapshot
Quantum Chain Reaction of Tethered Diarylcyclopropenones in the Solid State and Their Distance-Dependence in Solution Reveal a Dexter S 2 –S 2 Energy-Transfer Mechanism
inferred← citeshttps://doi.org/10.1021/jp911689ropenalex-snapshot
Free-Energy-Based Methods for Binding Profile Determination in a Congeneric Series of CDK2 Inhibitors
inferred← citeshttps://doi.org/10.1021/ml200222uopenalex-snapshot
Application of MM-GB/SA and WaterMap to SRC Kinase Inhibitor Potency Prediction
inferred← citeshttps://doi.org/10.1021/np300282aopenalex-snapshot
Thrombin Inhibitors from the Freshwater Cyanobacterium Anabaena compacta
inferred← citeshttps://doi.org/10.1038/aps.2013.129openalex-snapshot
Molecular modeling, quantum polarized ligand docking and structure-based 3D-QSAR analysis of the imidazole series as dual AT1 and ETA receptor antagonists
inferred← citeshttps://doi.org/10.1038/s41586-020-2223-yopenalex-snapshot
Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors
inferred← citeshttps://doi.org/10.1038/s41598-020-75020-wopenalex-snapshot
Structural modeling of GSK3β implicates the inactive (DFG-out) conformation as the target bound by TDZD analogs
inferred← citeshttps://doi.org/10.1038/s41598-026-38490-yopenalex-snapshot
Targeted HDAC8 inhibition with non-hydroxamate [1,2,4]triazolo[4,3-a] quinoline compounds
inferred← citeshttps://doi.org/10.1038/srep44948openalex-snapshot
Protein interaction evolution from promiscuity to specificity with reduced flexibility in an increasingly complex network
inferred← citeshttps://doi.org/10.1039/9781849735056-00281openalex-snapshot
Molecular Simulation in Computer-aided Drug Design: Algorithms and Applications
inferred← citeshttps://doi.org/10.1039/9781849735377-00171openalex-snapshot
Docking and Virtual Screening
inferred← citeshttps://doi.org/10.1039/9781849735377-00195openalex-snapshot
Binding Free Energy Calculation and Scoring in Small-Molecule Docking
inferred← citeshttps://doi.org/10.1039/c0cp00151aopenalex-snapshot
Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions
inferred← citeshttps://doi.org/10.1039/c2cs35357aopenalex-snapshot
Drug repositioning by structure-based virtual screening
inferred← citeshttps://doi.org/10.1039/c2sc00895eopenalex-snapshot
Mutational Locally Enhanced Sampling (MULES) for quantitative prediction of the effects of mutations at protein–protein interfaces
inferred← citeshttps://doi.org/10.1039/c3cp00116dopenalex-snapshot
Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations
inferred← citeshttps://doi.org/10.1039/c4mb00077copenalex-snapshot
Insights into the structural basis of 3,5-diaminoindazoles as CDK2 inhibitors: prediction of binding modes and potency by QM–MM interaction, MESP and MD simulation
inferred← citeshttps://doi.org/10.1039/d0cp00831aopenalex-snapshot
The application of the MM/GBSA method in the binding pose prediction of FGFR inhibitors
inferred← citeshttps://doi.org/10.1039/d1me00122aopenalex-snapshot
Molecular insights into Mmpl3 lead to the development of novel indole-2-carboxamides as antitubercular agents
inferred← citeshttps://doi.org/10.1039/d5ra07867aopenalex-snapshot
Computational design, synthesis, in vitro and in vivo evaluation of a 3,4-methylenedioxyphenol (sesamol) derivative as an NRF2/HO-1 pathway activator for protection against drug-induced liver injury
inferred← citeshttps://doi.org/10.1039/d5ra10104bopenalex-snapshot
Molecular modeling of 7-propanamide benzoxaboroles as CPSF3 inhibitors through docking-based 3D-QSAR and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1039/d6ma00285dopenalex-snapshot
From binding pockets to bilayers: multiscale structure-based screening of active VEGFR2 kinase inhibitors with membrane permeation insights
inferred← citeshttps://doi.org/10.1039/d6ra04364jopenalex-snapshot
Molecular recognition of VEGF 165 by DNA aptamers: insights from an integrated computational framework
inferred← citeshttps://doi.org/10.1039/d6ra06186aopenalex-snapshot
Exploration of non-hydroxamate based quinoline analogues as HDAC8 inhibitors
inferred← citeshttps://doi.org/10.1063/1.3239504openalex-snapshot
Quantum mechanical scoring for protein docking
inferred← citeshttps://doi.org/10.1063/1.3671638openalex-snapshot
Communication: Quantum polarized fluctuating charge model: A practical method to include ligand polarizability in biomolecular simulations
inferred← citeshttps://doi.org/10.1080/07391102.2013.834850openalex-snapshot
Novel potential inhibitors for adenylylsulfate reductase to control souring of water in oil industries
inferred← citeshttps://doi.org/10.1080/07391102.2015.1029000openalex-snapshot
Targeting the cell wall ofMycobacterium tuberculosis: a molecular modeling investigation of the interaction of imipenem and meropenem withL,D-transpeptidase 2
inferred← citeshttps://doi.org/10.1080/07391102.2016.1185380openalex-snapshot
Homology model, molecular dynamics simulation and novel pyrazole analogs design of Candida albicans CYP450 lanosterol 14 α-demethylase, a target enzyme for antifungal therapy
inferred← citeshttps://doi.org/10.1080/07391102.2020.1794970openalex-snapshot
Natural derivatives with dual binding potential against SARS-CoV-2 main protease and human ACE2 possess low oral bioavailability: a brief computational analysis
inferred← citeshttps://doi.org/10.1080/07391102.2022.2087736openalex-snapshot
A combination strategy of structure-based virtual screening, MM-GBSA, cross docking, molecular dynamics and metadynamics simulations used to investigate natural compounds as potent and specific inhibitors of tumor linked human carbonic anhydrase IX
inferred← citeshttps://doi.org/10.1080/07391102.2023.2168758openalex-snapshot
Probing the bioactive compounds of Kigelia africana as novel inhibitors of TNF-α converting enzyme using HPLC/GCMS analysis, FTIR and molecular modelling
inferred← citeshttps://doi.org/10.1080/16583655.2023.2297456openalex-snapshot
A molecular informatics and in-vitro approach to evaluate the HMG-CoA reductase inhibitory efficacy of monoterpenes, carvacrol and geraniol
inferred← citeshttps://doi.org/10.1080/17460441.2019.1623202openalex-snapshot
Binding affinity in drug design: experimental and computational techniques
inferred← citeshttps://doi.org/10.1093/bib/bbv037openalex-snapshot
Building a virtual ligand screening pipeline using free software: a survey
inferred← citeshttps://doi.org/10.1093/jmcb/mjv046openalex-snapshot
E-selectin ligand complexes adopt an extended high-affinity conformation
inferred← citeshttps://doi.org/10.1098/rsif.2011.0584openalex-snapshot
Flexibility and binding affinity in protein–ligand, protein–protein and multi-component protein interactions: limitations of current computational approaches
inferred← citeshttps://doi.org/10.1101/2023.12.02.569695openalex-snapshot
Structure-based virtual screening and Molecular Dynamic Simulations identified FDA-approved molecules as potential inhibitors against the surface proteins of H1N1
inferred← citeshttps://doi.org/10.1101/2024.05.17.594634openalex-snapshot
Protein Structure Inspired Drug Discovery
inferred← citeshttps://doi.org/10.1111/bph.12669openalex-snapshot
U ni PR 129 is a competitive small molecule E ph‐ephrin antagonist blocking in vitro angiogenesis at low micromolar concentrations
inferred← citeshttps://doi.org/10.1111/bph.15480openalex-snapshot
Identification of a critical binding site for local anaesthetics in the side pockets of Kv1 channels
inferred← citeshttps://doi.org/10.1124/mol.112.080267openalex-snapshot
Locating a Plausible Binding Site for an Open-Channel Blocker, GlyH-101, in the Pore of the Cystic Fibrosis Transmembrane Conductance Regulator
inferred← citeshttps://doi.org/10.1126/sciadv.abi6696openalex-snapshot
Class I histone deacetylases (HDAC1–3) are histone lysine delactylases
inferred← citeshttps://doi.org/10.1134/s1063774516060134openalex-snapshot
X-ray structures of uridine phosphorylase from Vibrio cholerae in complexes with uridine, thymidine, uracil, thymine, and phosphate anion: Substrate specificity of bacterial uridine phosphorylases
inferred← citeshttps://doi.org/10.1142/s2737416522500466openalex-snapshot
In silico High-Throughput Screening of ZINC Database of Natural Compounds to Identify Novel Histone Deacetylase Inhibitors
inferred← citeshttps://doi.org/10.1186/s13065-024-01317-wopenalex-snapshot
Identification of phytomolecules as isoform and mutation specific PI3K-α inhibitor for protection against breast cancer using e-pharmacophore modeling and molecular dynamics simulations
inferred← citeshttps://doi.org/10.12691/ajmo-4-3-2openalex-snapshot
Docking and Ligand Binding Affinity: Uses and Pitfalls
inferred← citeshttps://doi.org/10.1371/journal.pone.0034038openalex-snapshot
Development of a Unique Small Molecule Modulator of CXCR4
inferred← citeshttps://doi.org/10.1371/journal.pone.0106298openalex-snapshot
Adverse Drug Reaction Prediction Using Scores Produced by Large-Scale Drug-Protein Target Docking on High-Performance Computing Machines
inferred← citeshttps://doi.org/10.1371/journal.pone.0107729openalex-snapshot
Mechanism of Inhibition of the Human Sirtuin Enzyme SIRT3 by Nicotinamide: Computational and Experimental Studies
inferred← citeshttps://doi.org/10.1371/journal.pone.0335707openalex-snapshot
Synthesis of 3-(arylamino) quinazoline-2,4(1H,3H)-dione derivatives via TBHP/I2: Molecular docking, MD simulation, DFT, and pharmacological evaluation as MTH1 inhibitors
inferred← citeshttps://doi.org/10.1517/17460441.2011.534452openalex-snapshot
Accounting for water molecules in drug design
inferred← citeshttps://doi.org/10.1517/17460441.2013.749853openalex-snapshot
Approaches to efficiently estimate solvation and explicit water energetics in ligand binding: the use of WaterMap
inferred← citeshttps://doi.org/10.1517/17460441.2015.1032936openalex-snapshot
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
inferred← citeshttps://doi.org/10.21203/rs.3.rs-4440750/v1openalex-snapshot
Identification of Phytomolecules as Isoform and Mutation specific PI3K-α inhibitor for protection against Breast Cancer using e-Pharmacophore modeling and Molecular dynamics simulations
inferred← citeshttps://doi.org/10.21203/rs.3.rs-7864696/v1openalex-snapshot
Integrative Multi-Omics and In Silico Computational Analysis Revealed, Marine-Derived Compounds as Potential Therapeutics Targeting Key Regulatory Genes in Rheumatoid Arthritis
inferred← citeshttps://doi.org/10.2147/dddt.s593126openalex-snapshot
Identification of a Quinolone-Based Scaffold as a Dual SARS-COV-2 PLᵖʳᵒ and Mᵖʳᵒ Inhibitor: An Integrated Molecular Modeling and In-vitro Evaluation Approach
inferred← citeshttps://doi.org/10.2174/0929867325666180309114824openalex-snapshot
In Silico Chemogenomics Drug Repositioning Strategies for Neglected Tropical Diseases
inferred← citeshttps://doi.org/10.2174/138161212799436421openalex-snapshot
Identification of HIV Inhibitors Guided by Free Energy Perturbation Calculations
inferred← citeshttps://doi.org/10.2174/1389450119666181022153016openalex-snapshot
Molecular Docking: Challenges, Advances and its Use in Drug Discovery Perspective
inferred← citeshttps://doi.org/10.2174/138955712800493843openalex-snapshot
Estimation of the Binding Free Energy by Linear Interaction Energy Models
inferred← citeshttps://doi.org/10.2174/156802610790232305openalex-snapshot
Computational Approaches for Fragment-Based and De Novo Design
inferred← citeshttps://doi.org/10.2174/1568026618666180821145215openalex-snapshot
Parallelization of Molecular Docking: A Review
inferred← citeshttps://doi.org/10.22028/d291-25957openalex-snapshot
Gradient based optimization in ligand-receptor docking
inferred← citeshttps://doi.org/10.2478/acph-2021-0040openalex-snapshot
Computer-aided approaches reveal trihydroxychroman and pyrazolone derivatives as potential inhibitors of SARS-CoV-2 virus main protease
inferred← citeshttps://doi.org/10.25560/17988openalex-snapshot
Predicting structural and energetic effects of mutations at protein-protein interfaces
inferred← citeshttps://doi.org/10.26434/chemrxiv.13347368openalex-snapshot
MM-PBSA and the Importance of the Dielectric Constant for Kinase Drug Design
inferred← citeshttps://doi.org/10.3109/14756366.2011.618990openalex-snapshot
Prediction of estrogen receptor β ligands potency and selectivity by docking and MM-GBSA scoring methods using three different scaffolds
inferred← citeshttps://doi.org/10.3389/fphar.2018.00260openalex-snapshot
Improving Docking Performance Using Negative Image-Based Rescoring
inferred← citeshttps://doi.org/10.3390/cancers16183177openalex-snapshot
Protein Structure Inspired Discovery of a Novel Inducer of Anoikis in Human Melanoma
inferred← citeshttps://doi.org/10.3390/ijms11083016openalex-snapshot
Advances and Challenges in Protein-Ligand Docking
inferred← citeshttps://doi.org/10.3390/ijms23084468openalex-snapshot
The Discovery of Potent SHP2 Inhibitors with Anti-Proliferative Activity in Breast Cancer Cell Lines
inferred← citeshttps://doi.org/10.3390/ijms25074066openalex-snapshot
An Ensemble Docking Approach for Analyzing and Designing Aptamer Heterodimers Targeting VEGF165
inferred← citeshttps://doi.org/10.3390/molecules22081210openalex-snapshot
Chalcone Derivatives: Promising Starting Points for Drug Design
inferred← citeshttps://doi.org/10.3390/molecules26092605openalex-snapshot
Predicting Accurate Lead Structures for Screening Molecular Libraries: A Quantum Crystallographic Approach
inferred← citeshttps://doi.org/10.3390/molecules27196710openalex-snapshot
The Discovery of Small Allosteric and Active Site Inhibitors of the SARS-CoV-2 Main Protease via Structure-Based Virtual Screening and Biological Evaluation
inferred← citeshttps://doi.org/10.3390/molecules28073000openalex-snapshot
Molecular Modelling Study and Antibacterial Evaluation of Diphenylmethane Derivatives as Potential FabI Inhibitors
inferred← citeshttps://doi.org/10.3390/molecules30214181openalex-snapshot
The Discovery of Small ERK5 Inhibitors via Structure-Based Virtual Screening, Biological Evaluation and MD Simulations
inferred← citeshttps://doi.org/10.3390/ph16091253openalex-snapshot
Bioactive-Guided Phytochemical Investigations, In Vitro and In Silico Alpha-Glucosidase Inhibition of Two Vietnamese Medicinal Plants Dicranopteris linearis and Psychotria adenophylla
showing the first 200 of 208 · page through all 208
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.