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Physics-Based Scoring of Protein−Ligand Complexes: Enrichment of Known Inhibitors in Large-Scale Virtual Screening
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Outgoing claims: the papers this work cites, builds on, or argues with.
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A bacterial type III effector family uses the papain-like hydrolytic activity to arrest the host cell cycle
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Interaction between hydroxyethyl starch and propofol: computational and laboratorial study
inferred← citeshttps://doi.org/10.1080/07391102.2015.1064829openalex-snapshot
Discovery of a latent calcineurin inhibitory peptide from its autoinhibitory domain by docking, dynamic simulation, andin vitromethods
inferred← citeshttps://doi.org/10.1080/07391102.2017.1372313openalex-snapshot
Identification ofInhAinhibitors: A combination of virtual screening, molecular dynamics simulations and quantum chemical studies
inferred← citeshttps://doi.org/10.1080/07391102.2018.1444510openalex-snapshot
Identification of selective MMP-9 inhibitors through multiple e-pharmacophore, ligand-based pharmacophore, molecular docking, and density functional theory approaches
inferred← citeshttps://doi.org/10.1080/07391102.2023.2178507openalex-snapshot
Prediction of dual NF-κB/IκB inhibitors using an integrative in-silico approaches
inferred← citeshttps://doi.org/10.1080/07391102.2023.2299741openalex-snapshot
Molecular docking, molecular dynamics simulation, and MM/PBSA analysis of ginger phytocompounds as a potential inhibitor of AcrB for treating multidrug-resistant Klebsiella pneumoniae infections
inferred← citeshttps://doi.org/10.1080/07391102.2024.2331101openalex-snapshot
Virtual screening and biological evaluation of natural products as urate transporter 1 (URAT1) inhibitors
inferred← citeshttps://doi.org/10.1080/13102818.2008.10817525openalex-snapshot
Hierarchical Structure-Based Virtual Screening for Drug Design
inferred← citeshttps://doi.org/10.1080/17460441.2024.2390511openalex-snapshot
Perspectives on current approaches to virtual screening in drug discovery
inferred← citeshttps://doi.org/10.1093/bib/bbab476openalex-snapshot
Artificial intelligence in the prediction of protein–ligand interactions: recent advances and future directions
inferred← citeshttps://doi.org/10.1111/cbdd.12202openalex-snapshot
Optimization of Compound Ranking for Structure‐Based Virtual Ligand Screening Using an Established FRED –Surflex Consensus Approach
inferred← citeshttps://doi.org/10.1126/scitranslmed.aau7116openalex-snapshot
Identification of entacapone as a chemical inhibitor of FTO mediating metabolic regulation through FOXO1
inferred← citeshttps://doi.org/10.1134/s1070363222030112openalex-snapshot
2-{2-[(4-Methoxyphenoxy)methyl]phenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane and N-(4-Ethoxybenzyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenamine: Molecular Structures Determined by Quantum-Chemical Calculations, NMR Spectroscopy, and X-Ray Diffraction Analysis
inferred← citeshttps://doi.org/10.1146/annurev.biophys.36.040306.132550openalex-snapshot
Calculation of Protein-Ligand Binding Affinities
inferred← citeshttps://doi.org/10.1155/2014/358425openalex-snapshot
Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein
inferred← citeshttps://doi.org/10.1155/2014/710394openalex-snapshot
Effects of Acute Bleeding Followed by Hydroxyethyl Starch 130/0.4 or a Crystalloid on Propofol Concentrations, Cerebral Oxygenation, and Electroencephalographic and Haemodynamic Variables in Pigs
inferred← citeshttps://doi.org/10.1177/11779322231167970openalex-snapshot
Potential Inhibitory Biomolecular Interactions of Natural Compounds With Different Molecular Targets of Diabetes
inferred← citeshttps://doi.org/10.1186/1471-2105-9-438openalex-snapshot
AMMOS: Automated Molecular Mechanics Optimization tool for in silico Screening
inferred← citeshttps://doi.org/10.1186/1472-6807-11-24openalex-snapshot
Exploring NMR ensembles of calcium binding proteins: Perspectives to design inhibitors of protein-protein interactions
inferred← citeshttps://doi.org/10.1186/1742-4690-7-21openalex-snapshot
Response of a simian immunodeficiency virus (SIVmac251) to raltegravir: a basis for a new treatment for simian AIDS and an animal model for studying lentiviral persistence during antiretroviral therapy
inferred← citeshttps://doi.org/10.1186/s12859-025-06347-2openalex-snapshot
A geometric graph-based deep learning model for drug-target affinity prediction
inferred← citeshttps://doi.org/10.1186/s13321-025-00955-zopenalex-snapshot
The algebraic extended atom-type graph-based model for precise ligand–receptor binding affinity prediction
inferred← citeshttps://doi.org/10.1248/cpb.c19-00501openalex-snapshot
Non-naturally Occurring Helical Molecules Can Interfere with p53–MDM2 and p53–MDMX Protein–Protein Interactions
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1002083openalex-snapshot
Predicting Binding to P-Glycoprotein by Flexible Receptor Docking
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1003022openalex-snapshot
Ab Initio Modeling and Experimental Assessment of Janus Kinase 2 (JAK2) Kinase-Pseudokinase Complex Structure
inferred← citeshttps://doi.org/10.1371/journal.pone.0010109openalex-snapshot
Binding-Site Assessment by Virtual Fragment Screening
inferred← citeshttps://doi.org/10.17169/refubium-15800openalex-snapshot
Targeting the first barrier in immune response: Design of novel TLR2 antagonists and binding mode investigation
inferred← citeshttps://doi.org/10.18745/th.22138openalex-snapshot
In Silico and In Vitro Investigation into the Next Generation of New Psychoactive Substances
inferred← citeshttps://doi.org/10.21007/etd.cghs.2011.0285openalex-snapshot
"Synthesis and Computational Studies on Hiv-1 Integrase Inhibitors"
inferred← citeshttps://doi.org/10.2174/1570180817999200905092444openalex-snapshot
Structural Investigations of Aroylindole Derivatives through 3D-QSAR and Multiple Pharmacophore Modeling for the Search of Novel Colchicines Inhibitor
inferred← citeshttps://doi.org/10.2174/1573406415666181219113225openalex-snapshot
Synthesis, Molecular Modelling and Biological Studies of 3-hydroxypyrane- 4-one and 3-hydroxy-pyridine-4-one Derivatives as HIV-1 Integrase Inhibitors
inferred← citeshttps://doi.org/10.2174/9789815136807123010008openalex-snapshot
Structural Bioinformatics and Artificial Intelligence Approaches in De Novo Drug Design
inferred← citeshttps://doi.org/10.22037/ijpr.2021.114997.15146openalex-snapshot
An In-silico Screening Strategy to the Prediction of New Inhibitors of COVID-19 Mpro Protein.
inferred← citeshttps://doi.org/10.26481/dis.20141008jdopenalex-snapshot
Application of in-silico approaches to cardiovascular disease
inferred← citeshttps://doi.org/10.31024/ajpp.2020.6.2.10openalex-snapshot
Designing of wonder molecule for a polygenic disease: Diabetes Mellitus
inferred← citeshttps://doi.org/10.3389/fchem.2019.00574openalex-snapshot
Identification of Novel 3-Hydroxy-pyran-4-One Derivatives as Potent HIV-1 Integrase Inhibitors Using in silico Structure-Based Combinatorial Library Design Approach
inferred← citeshttps://doi.org/10.3389/fchem.2019.00873openalex-snapshot
In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs
inferred← citeshttps://doi.org/10.3389/fchem.2021.753002openalex-snapshot
OnionNet-2: A Convolutional Neural Network Model for Predicting Protein-Ligand Binding Affinity Based on Residue-Atom Contacting Shells
inferred← citeshttps://doi.org/10.3390/ijms11083016openalex-snapshot
Advances and Challenges in Protein-Ligand Docking
inferred← citeshttps://doi.org/10.3390/ijms17020144openalex-snapshot
Insights into Protein–Ligand Interactions: Mechanisms, Models, and Methods
inferred← citeshttps://doi.org/10.3390/ijms17060853openalex-snapshot
Identification of Protein–Excipient Interaction Hotspots Using Computational Approaches
inferred← citeshttps://doi.org/10.3390/ijms241411784openalex-snapshot
The Advances and Limitations of the Determination and Applications of Water Structure in Molecular Engineering
inferred← citeshttps://doi.org/10.3390/molecules23051233openalex-snapshot
Molecular Docking Studies of HIV-1 Resistance to Reverse Transcriptase Inhibitors: Mini-Review
inferred← citeshttps://doi.org/10.3390/ph14020076openalex-snapshot
Structure, Function, and Pharmaceutical Ligands of 5-Hydroxytryptamine 2B Receptor
inferred← citeshttps://doi.org/10.3390/ph17070952openalex-snapshot
Computational Design of Novel Tau-Tubulin Kinase 1 Inhibitors for Neurodegenerative Diseases
inferred← citeshttps://doi.org/10.3390/pharmaceutics10040165openalex-snapshot
An Evaluation of the Potential of NMR Spectroscopy and Computational Modelling Methods to Inform Biopharmaceutical Formulations
inferred← citeshttps://doi.org/10.4103/1735-5362.394818openalex-snapshot
In-silico study MM/GBSA binding free energy and molecular dynamics simulation of some designed remdesivir derivatives as the inhibitory potential of SARS-CoV-2 main protease
inferred← citeshttps://doi.org/10.4155/fmc-2018-0400openalex-snapshot
Energy Windows for Computed Compound Conformers: Covering Artefacts Or Truly Large Reorganization Energies?
inferred← citeshttps://doi.org/10.4172/2167-7956.1000166openalex-snapshot
Computational Issues of Protein-Ligand Docking
inferred← citeshttps://doi.org/10.5772/38529openalex-snapshot
Molecular Modeling and Simulation of Membrane Transport Proteins
inferred← citeshttps://doi.org/10.5772/intechopen.85991openalex-snapshot
Molecular Docking in Modern Drug Discovery: Principles and Recent Applications
inferred← citeshttps://doi.org/10.6026/97320630008827openalex-snapshot
Molecular modeling and prediction of binding mode and relative binding affinity of Art-Qui-OH with P. falciparum Histo-Aspartic Protease (HAP)
inferred← citeshttps://doi.org/10.7554/elife.110475openalex-snapshot
Large-scale prospective evaluation of co-folding across hundreds of Mac1–ligand complexes and three virtual screens
inferred← citeshttps://doi.org/10.7554/elife.110475.1openalex-snapshot
Large scale prospective evaluation of co-folding across 557 Mac1-ligand complexes and three virtual screens
inferred← citeshttps://doi.org/10.7554/elife.110475.2openalex-snapshot
Large scale prospective evaluation of co-folding across hundreds of Mac1-ligand complexes and three virtual screens
inferred← citeshttps://doi.org/10.7554/elife.110475.3openalex-snapshot
Large-scale prospective evaluation of co-folding across hundreds of Mac1–ligand complexes and three virtual screens
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