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A Force Field with Discrete Displaceable Waters and Desolvation Entropy for Hydrated Ligand Docking

https://doi.org/10.1021/jm2005145

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Design and synthesis of novel xanthone-triazole derivatives as potential antidiabetic agents: α-Glucosidase inhibition and glucose uptake promotion

inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.05.062openalex-snapshot

Investigating 1,2,3,4,5,6-hexahydroazepino[4,3-b]indole as scaffold of butyrylcholinesterase-selective inhibitors with additional neuroprotective activities for Alzheimer's disease

inferred← citeshttps://doi.org/10.1016/j.ejmech.2022.114358openalex-snapshot

Structure-based design of novel donepezil-like hybrids for a multi-target approach to the therapy of Alzheimer's disease

inferred← citeshttps://doi.org/10.1016/j.ejmech.2023.115543openalex-snapshot

Discovery of N-(2-chloro-5-(3-(pyridin-4-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)-4-fluorobenzenesulfonamide (FD274) as a highly potent PI3K/mTOR dual inhibitor for the treatment of acute myeloid leukemia

inferred← citeshttps://doi.org/10.1016/j.ejmech.2023.115695openalex-snapshot

Synthesis, computational and experimental pharmacological studies for (thio)ether-triazine 5-HT6R ligands with noticeable action on AChE/BChE and chalcogen-dependent intrinsic activity in search for new class of drugs against Alzheimer's disease

inferred← citeshttps://doi.org/10.1016/j.ejmech.2024.116353openalex-snapshot

Novel 6-alkyl-bridged 4-arylalkylpiperazin-1-yl derivatives of azepino[4,3-b]indol-1(2H)-one as potent BChE-selective inhibitors showing protective effects against neurodegenerative insults

inferred← citeshttps://doi.org/10.1016/j.ejmech.2025.117964openalex-snapshot

Hunting for lubeluzole analogues as antimyotonic agents with reduced cardiac liability

inferred← citeshttps://doi.org/10.1016/j.ejmech.2025.118026openalex-snapshot

The first-in-class 1,3,5-triazine-derived dual 5-HT6R/FAAH modulators in search for potential drug against neurodegenerative diseases with cognitive impairment

inferred← citeshttps://doi.org/10.1016/j.ejmech.2025.118043openalex-snapshot

Design, anticancer activity, and mechanistic evaluation of a novel class of selective human carbonic anhydrase IX inhibitors featuring a trifluorodihydroxypropanone pharmacophore

inferred← citeshttps://doi.org/10.1016/j.ejmech.2026.118966openalex-snapshot

New chalcogen-optimized 1,3,5-triazines as dual 5-HT6R/FAAH modulators: A versatile approach to neurodegenerative disorders

inferred← citeshttps://doi.org/10.1016/j.fitote.2025.106458openalex-snapshot

The efficacy and mechanisms of Maiguanfukang Tablets, a patented herbal-based TCM formula, for the treatment of atherosclerosis: An in vivo experiment based on the network pharmacology

inferred← citeshttps://doi.org/10.1016/j.heliyon.2024.e40211openalex-snapshot

Screening and identification of phytochemicals from Acorus calamus L. to overcome NDM-1 mediated resistance in Klebsiella pneumoniae using in silico approach

inferred← citeshttps://doi.org/10.1016/j.hermed.2024.100888openalex-snapshot

In silico analysis of soybean phytocompounds against Plasmodium falciparum

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2019.10.160openalex-snapshot

Shedding light on the interaction of polydatin and resveratrol with G-quadruplex and duplex DNA: a biophysical, computational and biological approach

inferred← citeshttps://doi.org/10.1016/j.ijpharm.2025.125481openalex-snapshot

Enhanced antibacterial efficacy of new benzothiazole phthalimide hybrid compounds/methyl-β-cyclodextrin inclusion complexes compared to the free forms: Insights into the possible mode of action

inferred← citeshttps://doi.org/10.1016/j.inoche.2025.116001openalex-snapshot

A mechanistic insight into the anticancer activity of two novel metal Schiff base complexes through spectrophotometric and computational approach against melanoma

inferred← citeshttps://doi.org/10.1016/j.jics.2022.100669openalex-snapshot

Boerhavia diffusa plant extract can be a new potent therapeutics against mutant nephrin protein responsible for type1 nephrotic syndrome: Insight into hydrate-ligand docking interactions and molecular dynamics simulation study

inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.09.016openalex-snapshot

Simplified AutoDock force field for hydrated binding sites

inferred← citeshttps://doi.org/10.1016/j.jmgm.2022.108348openalex-snapshot

Targeting human thymidylate synthase: Ensemble-based virtual screening for drug repositioning and the role of water

inferred← citeshttps://doi.org/10.1016/j.jmgm.2023.108568openalex-snapshot

Ensemble-based virtual screening of African natural products to target human thymidylate synthase

inferred← citeshttps://doi.org/10.1016/j.jpba.2022.114750openalex-snapshot

Characterization of molecular interactions between cannabidiol and human plasma proteins (serum albumin and γ-globulin) by surface plasmon resonance, microcalorimetry, and molecular docking

inferred← citeshttps://doi.org/10.1016/j.jphotobiol.2016.11.008openalex-snapshot

Synthesis, photophysical properties and systematic evaluations of new phenanthroimidazole fluorescent probe for bioimaging: Experimental and theoretical study

inferred← citeshttps://doi.org/10.1016/j.jphotochem.2017.06.024openalex-snapshot

Theoretical studies on the interaction between chalcone dyes and Concanavalin A—The reactive group effects on the photophysical and biological properties of the fluorescence probe

inferred← citeshttps://doi.org/10.1016/j.jphotochem.2018.08.003openalex-snapshot

The influence of donor substituents on spectral properties and biological activities of fluorescent markers conjugated with protein

inferred← citeshttps://doi.org/10.1016/j.kjs.2025.100516openalex-snapshot

In silico insights into (±)-zanthonitidumine B: anti-Inflammatory potency and enantiomeric selectivity through molecular docking, DFT, and MEP studies

inferred← citeshttps://doi.org/10.1016/j.lmd.2025.100070openalex-snapshot

Binding affinity and structural dynamics of amygdalin-HER2 interactions: An investigation for breast cancer therapy

inferred← citeshttps://doi.org/10.1016/j.lwt.2023.115498openalex-snapshot

Structural basis of mannitol-induced activation of human taste receptor PKD2L1

inferred← citeshttps://doi.org/10.1016/j.matpr.2019.04.100openalex-snapshot

7-Hydroxy-6-Methoxy-Coumarian to be a Multifunctional Bioactive Natural molecule: A Theoretical Study

inferred← citeshttps://doi.org/10.1016/j.matpr.2020.04.547openalex-snapshot

Density functional theory analysis of electronic properties correlated with the biological activities of naturally occurring biomolecular system: Isodihydrocadambine

inferred← citeshttps://doi.org/10.1016/j.matpr.2020.04.874openalex-snapshot

Exploring multidimensional applications of natural bioactive molecule isodihydrocadambine-4-oxide: DFT approach

inferred← citeshttps://doi.org/10.1016/j.matpr.2020.05.273openalex-snapshot

Quantum chemical computations of electronic properties and drug activity of a naturally occurring dihydrocadambine biomolecule

inferred← citeshttps://doi.org/10.1016/j.matpr.2020.12.288openalex-snapshot

A comprehensive study of structural, vibrational, electronic properties of celecoxib compound by density functional theory

inferred← citeshttps://doi.org/10.1016/j.molliq.2020.113632openalex-snapshot

Experimental and theoretical insight into spectroscopic properties and bioactivity of 4-(4-formylbenzylidene)-2-phenyloxazol-5(4H)-one dye for future applications in biochemistry

inferred← citeshttps://doi.org/10.1016/j.molliq.2021.117960openalex-snapshot

Investigation of glutathione as a natural antioxidant and multitarget inhibitor for Alzheimer’s disease: Insights from molecular simulations

inferred← citeshttps://doi.org/10.1016/j.molliq.2025.127717openalex-snapshot

Lenalidomide as a molecular glue: Modulating human serum albumin self-interactions and aggregation

inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.12.028openalex-snapshot

Solubility profiles, hydration and desolvation of curcumin complexed with γ-cyclodextrin and hydroxypropyl-γ-cyclodextrin

inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.130092openalex-snapshot

Synthesis of novel β-lactams: Antioxidant activity, acetylcholinesterase inhibition and computational studies

inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.135917openalex-snapshot

Protein binding and anticancer activity of two newly synthesized Schiff base platinum (II) complexes: A theoretical and experimental study

inferred← citeshttps://doi.org/10.1016/j.nexres.2026.101424openalex-snapshot

DFT, molecular docking, molecular dynamics and ADMET integrated study reveal naturally occurring compound Nardosinone as a potential drug candidate against ALS-related protease

inferred← citeshttps://doi.org/10.1016/j.pestbp.2022.105074openalex-snapshot

Competitive chrodrimanin B interactions with rat brain GABAA receptors revealed by radioligand binding assays

inferred← citeshttps://doi.org/10.1016/j.phyplu.2024.100546openalex-snapshot

Radical scavenging dihydroxycinnamic natural compounds from Trianthema pentandra

inferred← citeshttps://doi.org/10.1016/j.poly.2026.118316openalex-snapshot

Co(III), Cr(III), and Ni(II) complexes of pyridyl-amino acid reduced Schiff bases: Synthesis, characterization and DNA binding studies

inferred← citeshttps://doi.org/10.1016/j.saa.2019.117757openalex-snapshot

2′-(1H-phenanthro[9,10-d]imidazol-2-yl)-phenyl-4-carboxylic acid N-hydroxysuccinimide ester: A new phenanthroimidazole derivative as a fluorescent probe for medical imaging applications

inferred← citeshttps://doi.org/10.1016/j.saa.2025.125965openalex-snapshot

Interaction, inhibition and disruption of lysozyme fibrillar aggregates by the plant alkaloid berberine

inferred← citeshttps://doi.org/10.1016/j.sajb.2024.04.041openalex-snapshot

Unraveling the antiviral activity of Stachytarpheta cayennensis against SARS-CoV-2 variants using in vitro and molecular docking analysis

inferred← citeshttps://doi.org/10.1016/j.str.2013.07.012openalex-snapshot

Efficient and Robust Analysis of Biomacromolecular Flexibility Using Ensembles of Network Topologies Based on Fuzzy Noncovalent Constraints

inferred← citeshttps://doi.org/10.1016/j.str.2024.07.018openalex-snapshot

Structural basis for FN3K-mediated protein deglycation

inferred← citeshttps://doi.org/10.1016/j.xcrm.2024.101568openalex-snapshot

scRank infers drug-responsive cell types from untreated scRNA-seq data using a target-perturbed gene regulatory network

inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00779openalex-snapshot

GridSolvate: A Web Server for the Prediction of Biomolecular Hydration Properties

inferred← citeshttps://doi.org/10.1021/acs.jcim.0c01358openalex-snapshot

MSLDOCK: Multi-Swarm Optimization for Flexible Ligand Docking and Virtual Screening

inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00184openalex-snapshot

Lead Discovery of SARS-CoV-2 Main Protease Inhibitors through Covalent Docking-Based Virtual Screening

inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00203openalex-snapshot

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00404openalex-snapshot

Strengths and Weaknesses of Docking Simulations in the SARS-CoV-2 Era: the Main Protease (Mpro) Case Study

inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01537openalex-snapshot

AA-Score: a New Scoring Function Based on Amino Acid-Specific Interaction for Molecular Docking

inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00306openalex-snapshot

GalaxyWater-CNN: Prediction of Water Positions on the Protein Structure by a 3D-Convolutional Neural Network

inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01623openalex-snapshot

Development of Receptor Desolvation Scoring and Covalent Sampling in DOCK 6: Methods Evaluated on a RAS Test Set

inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00641openalex-snapshot

Differential Water Thermodynamics Determine PI3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications

inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02271openalex-snapshot

Meeko: Molecule Parametrization and Software Interoperability for Docking and Beyond

inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00520openalex-snapshot

Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations: The Impact of Ligand Binding on Hydration Networks

inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00312openalex-snapshot

Evaluation of AutoDock and AutoDock Vina on the CASF-2013 Benchmark

inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00135openalex-snapshot

Time-Domain Analysis of Molecular Dynamics Trajectories Using Deep Neural Networks: Application to Activity Ranking of Tankyrase Inhibitors

inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01006openalex-snapshot

Accelerating A uto D ock 4 with GPUs and Gradient-Based Local Search

inferred← citeshttps://doi.org/10.1021/acs.jctc.2c01087openalex-snapshot

WaterKit: Thermodynamic Profiling of Protein Hydration Sites

inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00681openalex-snapshot

SPRank─A Knowledge-Based Scoring Function for RNA-Ligand Pose Prediction and Virtual Screening

inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01165openalex-snapshot

Modeling Ligand Binding Site Water Networks with Site Identification by Ligand Competitive Saturation: Impact on Ligand Binding Orientations and Relative Binding Affinities

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c02203openalex-snapshot

Design, Synthesis, Biological Evaluation, and Computational Studies of Novel Ureidopropanamides as Formyl Peptide Receptor 2 (FPR2) Agonists to Target the Resolution of Inflammation in Central Nervous System Disorders

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b00861openalex-snapshot

Highly Sensitive Near-Infrared Fluorophores for in Vivo Detection of Amyloid-β Plaques in Alzheimer’s Disease

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b02008openalex-snapshot

Docking Screens for Novel Ligands Conferring New Biology

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b00057openalex-snapshot

The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery

inferred← citeshttps://doi.org/10.1021/acschemneuro.5c00308openalex-snapshot

Design, Synthesis, and Biological Evaluation of Novel Heteroaryl, Squaramide, and Indolcarboxamide Derivatives as Formyl Peptide Receptor 2 Agonists to Target Neuroinflammation

inferred← citeshttps://doi.org/10.1021/acsinfocus.7e5001openalex-snapshot

Virtual Screening for Chemists

inferred← citeshttps://doi.org/10.1021/acsmedchemlett.7b00229openalex-snapshot

Exploring Heteroaryl-pyrazole Carboxylic Acids as Human Carbonic Anhydrase XII Inhibitors

inferred← citeshttps://doi.org/10.1021/acsomega.1c04069openalex-snapshot

Direct Synthesis of Diamides from Dicarboxylic Acids with Amines Using Nb2O5 as a Lewis Acid Catalyst and Molecular Docking Studies as Anticancer Agents

inferred← citeshttps://doi.org/10.1021/acsomega.6b00123openalex-snapshot

Free Energy-Based Virtual Screening and Optimization of RNase H Inhibitors of HIV-1 Reverse Transcriptase

inferred← citeshttps://doi.org/10.1021/acsomega.6c02050openalex-snapshot

From 18F-MC225 to Conformationally Free Derivatives

inferred← citeshttps://doi.org/10.1021/acsphyschemau.6c00072openalex-snapshot

Robust Ligand Docking into Challenging Hydrated Binding Pockets

inferred← citeshttps://doi.org/10.1021/ci3005786openalex-snapshot

Hydration Properties of Ligands and Drugs in Protein Binding Sites: Tightly-Bound, Bridging Water Molecules and Their Effects and Consequences on Molecular Design Strategies

inferred← citeshttps://doi.org/10.1021/ci400052wopenalex-snapshot

Investigation on the Effect of Key Water Molecules on Docking Performance in CSARdock Exercise

inferred← citeshttps://doi.org/10.1021/ci400367mopenalex-snapshot

Accounting for Target Flexibility and Water Molecules by Docking to Ensembles of Target Structures: The HCV NS5B Palm Site I Inhibitors Case Study

inferred← citeshttps://doi.org/10.1021/ci500209eopenalex-snapshot

AutoDock4Zn: An Improved AutoDock Force Field for Small-Molecule Docking to Zinc Metalloproteins

inferred← citeshttps://doi.org/10.1021/ci500299hopenalex-snapshot

Docking Ligands into Flexible and Solvated Macromolecules. 7. Impact of Protein Flexibility and Water Molecules on Docking-Based Virtual Screening Accuracy

inferred← citeshttps://doi.org/10.1021/jacs.5c01274openalex-snapshot

Enhanced Binding Site Identification in Protein–Ligand Complexes with a Combined Blind Docking and Dipolar Electron Paramagnetic Resonance Approach

inferred← citeshttps://doi.org/10.1021/jm301124sopenalex-snapshot

Benzofuroxane Derivatives as Multi-Effective Agents for the Treatment of Cardiovascular Diabetic Complications. Synthesis, Functional Evaluation, and Molecular Modeling Studies

inferred← citeshttps://doi.org/10.1021/jm400932copenalex-snapshot

Phenylpyrazolo[1,5-a]quinazolin-5(4H)-one: A Suitable Scaffold for the Development of Noncamptothecin Topoisomerase I (Top1) Inhibitors

inferred← citeshttps://doi.org/10.1038/nprot.2016.051openalex-snapshot

Computational protein–ligand docking and virtual drug screening with the AutoDock suite

inferred← citeshttps://doi.org/10.1038/s41467-019-09467-5openalex-snapshot

Biosynthesis of DHGA12 and its roles in Arabidopsis seedling establishment

inferred← citeshttps://doi.org/10.1038/s41570-018-0018-6openalex-snapshot

Metal–ligand interactions in drug design

inferred← citeshttps://doi.org/10.1038/s41598-022-13867-xopenalex-snapshot

Design, synthesis, and biological evaluation of tetrahydroquinolinones and tetrahydroquinolines with anticancer activity

inferred← citeshttps://doi.org/10.1038/srep16750openalex-snapshot

Targeting kinases with anilinopyrimidines: discovery of N-phenyl-N’-[4-(pyrimidin-4-ylamino)phenyl]urea derivatives as selective inhibitors of class III receptor tyrosine kinase subfamily

inferred← citeshttps://doi.org/10.1039/9781849735377-00171openalex-snapshot

Docking and Virtual Screening

inferred← citeshttps://doi.org/10.1039/c4mb00239copenalex-snapshot

Validation of a computational docking methodology to identify the non-covalent binding site of ligands to DNA

inferred← citeshttps://doi.org/10.1039/c7ob02439hopenalex-snapshot

Synthesis, photophysical and biological properties of a new oxazolone fluorescent probe for bioimaging: an experimental and theoretical study

inferred← citeshttps://doi.org/10.1039/c8ob00729bopenalex-snapshot

Reactive group effects on the photophysical and biological properties of 2-phenyl-1 H -phenanthro[9,10- d ]imidazole derivatives as fluorescent markers

inferred← citeshttps://doi.org/10.1039/c9pp00478eopenalex-snapshot

4-(4-Chloro-2-oxo-3(1H-phenanthro[9,10-d] imidazol-2-yl)-2H-chromen-6-yl)benzaldehyde as a fluorescent probe for medical imaging: linear and nonlinear optical properties

inferred← citeshttps://doi.org/10.1039/d0ra04835fopenalex-snapshot

Optimizing the optical and biological properties of 6-(1 H -benzimidazole)-2-naphthalenol as a fluorescent probe for the detection of thiophenols: a theoretical study

inferred← citeshttps://doi.org/10.1039/d1nj01960kopenalex-snapshot

Spectroscopic, computational and molecular docking study of Cu( ii ) complexes with flavonoids: from cupric ion binding to DNA intercalation

inferred← citeshttps://doi.org/10.1039/d4ra01070aopenalex-snapshot

ADME profiling, molecular docking, DFT, and MEP analysis reveal cissamaline, cissamanine, and cissamdine from Cissampelos capensis L.f. as potential anti-Alzheimer's agents

inferred← citeshttps://doi.org/10.1039/d4ra06975gopenalex-snapshot

Discovery of novel PDGFR inhibitors targeting non-small cell lung cancer using a multistep machine learning assisted hybrid virtual screening approach

inferred← citeshttps://doi.org/10.1039/d5cp01353dopenalex-snapshot

Sensing diclofenac with DNA aptamers: an atomistic picture from molecular modelling

inferred← citeshttps://doi.org/10.1039/d5cp03617hopenalex-snapshot

Grammatical evolution-based design of nucleotic analogs for SARS-CoV-2's replication-transcription complex

inferred← citeshttps://doi.org/10.1063/1.5098621openalex-snapshot

DFT based modeling of a natural molecule- D-Myo-Inositol explores it to be a multifunctional biologically active

inferred← citeshttps://doi.org/10.1063/1.5122568openalex-snapshot

Theoretical evaluation of the bioactivity of a plant-derived natural molecule-D-Pinitol and other derived structure

inferred← citeshttps://doi.org/10.1063/5.0048631openalex-snapshot

Dual artificial intelligence methods-based analysis of the impact of domain oscillations on functions of ficin protein

inferred← citeshttps://doi.org/10.1074/jbc.m113.517987openalex-snapshot

Oxicams Bind in a Novel Mode to the Cyclooxygenase Active Site via a Two-water-mediated H-bonding Network

inferred← citeshttps://doi.org/10.1074/jbc.m116.753384openalex-snapshot

A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain

inferred← citeshttps://doi.org/10.1080/00268976.2018.1504135openalex-snapshot

Ethanol-induced conformational fluctuations of NMDA receptors

inferred← citeshttps://doi.org/10.1080/00958972.2026.2740675openalex-snapshot

Synthesis, structural elucidation, DFT, and molecular analysis of transition-metal complexes of bis(isatin salicylhydrazide hydrazone) as potential anti-inflammatory agents

inferred← citeshttps://doi.org/10.1080/07391102.2016.1180262openalex-snapshot

Acetaminophen interacts with human hemoglobin: optical, physical and molecular modeling studies

inferred← citeshttps://doi.org/10.1080/07391102.2017.1384399openalex-snapshot

Binding of ibuprofen to human hemoglobin: elucidation of their molecular recognition by spectroscopy, calorimetry, and molecular modeling techniques

inferred← citeshttps://doi.org/10.1080/07391102.2018.1508369openalex-snapshot

Exploring the binding dynamics of etoricoxib with human hemoglobin: A spectroscopic, calorimetric, and molecular modeling approach

inferred← citeshttps://doi.org/10.1080/07391102.2020.1864661openalex-snapshot

Computational approach to explore the inhibitory potential of biologically derived compounds againstSpodoptera lituravitellogenin receptor (VgR) using structure based virtual screening and molecular dynamics

inferred← citeshttps://doi.org/10.1080/07391102.2021.1898471openalex-snapshot

Microsecond simulation analysis of carbonic anhydrase – II in complex with (+)-cathechin revealed molecular interactions responsible for its amelioration effect on fluoride toxicity

inferred← citeshttps://doi.org/10.1080/07391102.2021.1925592openalex-snapshot

Hemoglobin catalyzes ATP-synthesis in human erythrocytes: a murburn model

inferred← citeshttps://doi.org/10.1080/07391102.2021.1960197openalex-snapshot

In silicoinvestigations of someCyperus rotunduscompounds as potential anti-inflammatory inhibitors of 5-LO and LTA4H enzymes

inferred← citeshttps://doi.org/10.1080/07391102.2022.2074140openalex-snapshot

Finding alternatives to 5-fluorouracil: application of ensemble-based virtual screening for drug repositioning against human thymidylate synthase

inferred← citeshttps://doi.org/10.1080/07391102.2024.2431649openalex-snapshot

Explicit water-ligand docking, drug-likeness and molecular dynamics simulation analysis to predict the potency of Boerhavia diffusa plant extract against mutant wilms tumor-1 protein responsible for type 4 nephrotic syndrome

inferred← citeshttps://doi.org/10.1080/07391102.2024.2446666openalex-snapshot

Integrated pharmacophore-based virtual screening and molecular modeling approaches for the identification of sigma-2 receptor antagonists as novel therapeutics against Alzheimer’s disease

inferred← citeshttps://doi.org/10.1080/1062936x.2021.1975167openalex-snapshot

Suggestion of active 3-chymotrypsin like protease (3CL Pro ) inhibitors as potential anti-SARS-CoV-2 agents using predictive QSAR model based on the combination of ALASSO with an ANN model

inferred← citeshttps://doi.org/10.1080/14756366.2017.1411910openalex-snapshot

Discovery of antimicrobial compounds targeting bacterial type FAD synthetases

inferred← citeshttps://doi.org/10.1080/14756366.2018.1530223openalex-snapshot

Computer-aided molecular design of pyrazolotriazines targeting glycogen synthase kinase 3

inferred← citeshttps://doi.org/10.1080/17460441.2019.1604677openalex-snapshot

The compromise of virtual screening and its impact on drug discovery

inferred← citeshttps://doi.org/10.1093/bioinformatics/btv411openalex-snapshot

WATCLUST: a tool for improving the design of drugs based on protein-water interactions

inferred← citeshttps://doi.org/10.1093/glycob/cwt061openalex-snapshot

The initial noncovalent binding of glucose to human hemoglobin in nonenzymatic glycation

inferred← citeshttps://doi.org/10.1093/glycob/cwu102openalex-snapshot

Using crystallographic water properties for the analysis and prediction of lectin-carbohydrate complex structures

inferred← citeshttps://doi.org/10.1096/fj.202000443rropenalex-snapshot

Activation of TMEM16A by natural product canthaxanthin promotes gastrointestinal contraction

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