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Molecular Docking Screens Using Comparative Models of Proteins

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Docking by Monte Carlo minimization with a solvation correction: Application to an FKBP?substrate complex

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Docking small ligands in flexible binding sites

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Flexible docking simulations: Scaled collective variable Monte Carlo minimization approach using Bezier splines, and comparison with a standard Monte Carlo algorithm

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Screening a peptidyl database for potential ligands to proteins with side-chain flexibility

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Predicting structural effects in HIV-1 protease mutant complexes with flexible ligand docking and protein side-chain optimization

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Molecular docking towards drug discovery

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Ligand‐Supported Homology Modeling of G‐Protein‐Coupled Receptor Sites: Models Sufficient for Successful Virtual Screening

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The relaxed complex method: Accommodating receptor flexibility for drug design with an improved scoring scheme

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Enhanced docking with the mining minima optimizer: Acceleration and side‐chain flexibility

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Detailed analysis of grid‐based molecular docking: A case study of CDOCKER—A CHARMm‐based MD docking algorithm

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Automated docking with grid‐based energy evaluation

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A molecular mechanics/grid method for evaluation of ligand–receptor interactions

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Automated docking to multiple target structures: Incorporation of protein mobility and structural water heterogeneity in AutoDock

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Protein‐based virtual screening of chemical databases. II. Are homology models of g‐protein coupled receptors suitable targets?

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Structure‐based identification of binding sites, native ligands and potential inhibitors for G‐protein coupled receptors

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Modeling side‐chains using molecular dynamics improve recognition of binding region in CAPRI targets

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Molecular docking of balanol to dynamics snapshots of protein kinase A

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ROSETTALIGAND: Protein–small molecule docking with full side‐chain flexibility

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Flexible relaxation of rigid‐body docking solutions

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Molecular modeling of the second extracellular loop of G‐protein coupled receptors and its implication on structure‐based virtual screening

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Molecular dynamics simulation of the docking of substrates to proteins

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Dock around the Clock – Current Status of Small Molecule Docking and Scoring

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Leishmania major:Molecular Modeling of Cysteine Proteases and Prediction of New Nonpeptide Inhibitors

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Comparative Protein Modelling by Satisfaction of Spatial Restraints

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Molecular docking to ensembles of protein structures 1 1Edited by B. Honig

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Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen

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FlexE: efficient molecular docking considering protein structure variations

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Prediction of the binding sites of huperzine A in acetylcholinesterase by docking studies

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Recent developments in structure-based drug design

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Evaluation of the utility of homology models in high throughput docking

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In-silico Screening using Flexible Ligand Binding Pockets: A Molecular Dynamics-based Approach

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A combined ligand-based and target-based drug design approach for G-protein coupled receptors: application to salvinorin A, a selective kappa opioid receptor agonist

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Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approaches

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Recommendations for evaluation of computational methods

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A geometric approach to macromolecule-ligand interactions

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“Soft docking”: Matching of molecular surface cubes

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The MIDAS display system

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SURFNET: A program for visualizing molecular surfaces, cavities, and intermolecular interactions

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Pharmacologically relevant proteins

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Structure-based design of parasitic protease inhibitors

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Homology model of RSK2 N-terminal kinase domain, structure-based identification of novel RSK2 inhibitors, and preliminary common pharmacophore

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Virtual screening approaches for the identification of non-lipid autotaxin inhibitors

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Consensus scoring for protein–ligand interactions

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Virtual ligand screening: strategies, perspectives and limitations

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Protein Flexibility in Ligand Docking and Virtual Screening to Protein Kinases

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Testing a Flexible-receptor Docking Algorithm in a Model Binding Site

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Combining docking, scoring and molecular field analyses to probe influenza neuraminidase–ligand interactions

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Flexible ligand docking to multiple receptor conformations: a practical alternative

inferredcites →https://doi.org/10.1016/j.str.2005.06.015openalex-snapshot

Functional Plasticity in the Substrate Binding Site of β-Secretase

inferredcites →https://doi.org/10.1016/j.str.2008.08.015openalex-snapshot

Discovery of a Dipeptide Epimerase Enzymatic Function Guided by Homology Modeling and Virtual Screening

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Structure-based drug design: From nucleic acid to membrane protein targets

inferredcites →https://doi.org/10.1016/s0009-2614(01)00168-3openalex-snapshot

Parallel simulated tempering dynamics of ligand–protein binding with ensembles of protein conformations

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Flexible docking of a ligand peptide to a receptor protein by multicanonical molecular dynamics simulation

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A Model Binding Site for Testing Scoring Functions in Molecular Docking

inferredcites →https://doi.org/10.1016/s0022-2836(05)80038-5openalex-snapshot

Ligand docking to proteins with discrete side-chain flexibility

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Comparative Protein Structure Modeling and its Applications to Drug Discovery

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Cysteine proteinases from distinct cellular compartments are recruited to phagocytic vesicles by Entamoeba histolytica

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Structure-Based de novo design of non-nucleoside adenosine deaminase inhibitors

inferredcites →https://doi.org/10.1016/s0969-2126(01)00192-7openalex-snapshot

Structure of HIV-1 protease with KNI-272, a tight-binding transition-state analog containing allophenylnorstatine

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Reliability of Assessment of Protein Structure Prediction Methods

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Approaches to solving the rigid receptor problem by identifying a minimal set of flexible residues during ligand docking

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A method for including protein flexibility in protein-ligand docking: improving tools for database mining and virtual screening

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Comparative protein modeling by satisfaction of spatial restraints

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High-throughput docking for lead generation

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Comparing Ligand Interactions with Multiple Receptors via Serial Docking

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Screening Drug-Like Compounds by Docking to Homology Models: A Systematic Study

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GPCR Structure-Based Virtual Screening Approach for CB2 Antagonist Search

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Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects

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Homology Modeling of the Serotonin 5-HT1AReceptor Using Automated Docking of Bioactive Compounds with Defined Geometry

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Catalytic Site Prediction and Virtual Screening of Cytochrome P450 2D6 Substrates by Consideration of Water and Rescoring in Automated Docking

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Benchmarking Sets for Molecular Docking

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Discovery of Novel Human Histamine H4 Receptor Ligands by Large-Scale Structure-Based Virtual Screening

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Automated Docking Screens: A Feasibility Study

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Two-Stage Method for Protein−Ligand Docking

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Structure-based ligand design for flexible proteins: Application of new F-DycoBlock

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A surprising simplicity to protein folding

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Rational design of potent sialidase-based inhibitors of influenza virus replication

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100,000 protein structures for the biologist

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Novel leverage of structural genomics

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Prediction and assignment of function for a divergent N-succinyl amino acid racemase

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Implications of protein flexibility for drug discovery

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HIV-1 protease: mechanism and drug discovery

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An Analysis of Variance Test for Normality (Complete Samples)

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The Protein Data Bank

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DBAli tools: mining the protein structure space

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The Universal Protein Resource (UniProt)

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TarO: a target optimisation system for structural biology

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MODBASE, a database of annotated comparative protein structure models and associated resources

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ModBase, a database of annotated comparative protein structure models, and associated resources

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MAMMOTH (Matching molecular models obtained from theory): An automated method for model comparison

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Alignment of protein sequences by their profiles

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Side‐chain flexibility in protein–ligand binding: The minimal rotation hypothesis

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Statistical potential for assessment and prediction of protein structures

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Protein Structure Prediction and Structural Genomics

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Comparative Protein Structure Modeling of Genes and Genomes

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Ab Initio Protein Structure Prediction: Progress and Prospects

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Role of Thrombin Compared With Factor Xa in the Procoagulant Activity of Whole Blood Clots

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Molecular Recognition of Agonist Ligands by RXRs

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Novel Strategies for the Design of New Potent and Selective Human A3 Receptor Antagonists: An Update

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Conformational Flexibility Models for the Receptor in Structure Based Drug Design

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Structure Selection for Protein Kinase Docking and Virtual Screening:Homology Models or Crystal Structures?

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Receptor-Based Computational Screening of Compound Databases: The Main Docking-Scoring Engines

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Hierarchical Docking of Databases of Multiple Ligand Conformations

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Individual Comparisons by Ranking Methods

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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inferred← citeshttps://doi.org/10.1007/978-1-61779-465-0_8openalex-snapshot

Virtual Ligand Screening Against Comparative Protein Structure Models

inferred← citeshttps://doi.org/10.1007/978-3-642-53839-1_2openalex-snapshot

Characterizing the Structure, Function, and Evolution of Human Solute Carrier (SLC) Transporters Using Computational Approaches

inferred← citeshttps://doi.org/10.1007/978-94-024-1069-3_15openalex-snapshot

Prediction of Protein Function from Theoretical Models

inferred← citeshttps://doi.org/10.1007/s00204-020-02897-xopenalex-snapshot

Virtual screening of potentially endocrine-disrupting chemicals against nuclear receptors and its application to identify PPARγ-bound fatty acids

inferred← citeshttps://doi.org/10.1007/s00204-021-03111-2openalex-snapshot

Structure-based virtual screening of CYP1A1 inhibitors: towards rapid tier-one assessment of potential developmental toxicants

inferred← citeshttps://doi.org/10.1007/s10822-010-9362-4openalex-snapshot

Improved docking, screening and selectivity prediction for small molecule nuclear receptor modulators using conformational ensembles

inferred← citeshttps://doi.org/10.1007/s12539-017-0280-1openalex-snapshot

Homology Modeling of 5-alpha-Reductase 2 Using Available Experimental Data

inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.11133-3openalex-snapshot

Comparative Modeling of Drug Target Proteins☆

inferred← citeshttps://doi.org/10.1016/b978-0-12-800168-4.00010-xopenalex-snapshot

Computational Approaches and Resources in Single Amino Acid Substitutions Analysis Toward Clinical Research

inferred← citeshttps://doi.org/10.1016/j.abb.2015.08.002openalex-snapshot

Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description

inferred← citeshttps://doi.org/10.1016/j.bcp.2018.08.028openalex-snapshot

Ligand-dependent modulation of hOCT1 transport reveals discrete ligand binding sites within the substrate translocation channel

inferred← citeshttps://doi.org/10.1016/j.bmc.2013.08.021openalex-snapshot

Evaluation of molecular model-based discovery of ecto-5′-nucleotidase inhibitors on the basis of X-ray structures

inferred← citeshttps://doi.org/10.1016/j.bpj.2011.11.4008openalex-snapshot

Discrete Molecular Dynamics Distinguishes Nativelike Binding Poses from Decoys in Difficult Targets

inferred← citeshttps://doi.org/10.1016/j.cell.2019.05.051openalex-snapshot

VEGAS as a Platform for Facile Directed Evolution in Mammalian Cells

inferred← citeshttps://doi.org/10.1016/j.chembiol.2011.12.007openalex-snapshot

Established and Emerging Trends in Computational Drug Discovery in the Structural Genomics Era

inferred← citeshttps://doi.org/10.1016/j.chembiol.2015.04.019openalex-snapshot

Overcoming Chemical, Biological, and Computational Challenges in the Development of Inhibitors Targeting Protein-Protein Interactions

inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2019.107129openalex-snapshot

Acetylcholinesterase inhibitory activities and bioguided fractionation of the Ocotea percoriacea extracts: HPLC-DAD-MS/MS characterization and molecular modeling of their alkaloids in the active fraction

inferred← citeshttps://doi.org/10.1016/j.cotox.2017.01.011openalex-snapshot

Molecular modeling of the AhR structure and interactions can shed light on ligand-dependent activation and transformation mechanisms

inferred← citeshttps://doi.org/10.1016/j.csbj.2022.09.032openalex-snapshot

Ferric quinate (QPLEX) interacts with the major outer membrane protein (MOMP) of Campylobacter jejuni and enters through the porin channel into the periplasmic space

inferred← citeshttps://doi.org/10.1016/j.ddtec.2013.01.003openalex-snapshot

Proteome-scale docking: myth and reality

inferred← citeshttps://doi.org/10.1016/j.drudis.2013.10.027openalex-snapshot

Modelling three-dimensional protein structures for applications in drug design

inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.08.007openalex-snapshot

Novel selective thiadiazine DYRK1A inhibitor lead scaffold with human pancreatic β-cell proliferation activity

inferred← citeshttps://doi.org/10.1016/j.hermed.2024.100907openalex-snapshot

Phytochemical analysis and in vitro anti-inflammatory, anticancer activities of Marrubium lutescens on melanoma cancer cell line and molecular docking studies

inferred← citeshttps://doi.org/10.1016/j.isci.2021.102544openalex-snapshot

Molecular docking-aided identification of small molecule inhibitors targeting β-catenin-TCF4 interaction

inferred← citeshttps://doi.org/10.1016/j.jsb.2010.09.009openalex-snapshot

The utility of geometrical and chemical restraint information extracted from predicted ligand-binding sites in protein structure refinement

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

Critical assessment of approaches for molecular docking to elucidate associations of HLA alleles with adverse drug reactions

inferred← citeshttps://doi.org/10.1016/j.pbiomolbio.2015.02.006openalex-snapshot

In silico design of low molecular weight protein–protein interaction inhibitors: Overall concept and recent advances

inferred← citeshttps://doi.org/10.1016/j.sbi.2010.08.001openalex-snapshot

Unmet challenges of structural genomics

inferred← citeshttps://doi.org/10.1016/j.sbi.2011.01.004openalex-snapshot

Structure-based systems biology for analyzing off-target binding

inferred← citeshttps://doi.org/10.1016/j.tibs.2023.05.011openalex-snapshot

Targeting SLC transporters: small molecules as modulators and therapeutic opportunities

inferred← citeshttps://doi.org/10.1016/j.watres.2023.120681openalex-snapshot

Molecular insights into complexation between protein and silica: Spectroscopic and simulation investigations

inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.11.015openalex-snapshot

Benchmarking methods and data sets for ligand enrichment assessment in virtual screening

inferred← citeshttps://doi.org/10.1016/j.ymeth.2015.09.026openalex-snapshot

PatchSurfers: Two methods for local molecular property-based binding ligand prediction

inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01903openalex-snapshot

Identification of Small-Molecule Inhibitors for Enterovirus A71 IRES by Structure-Based Virtual Screening

inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00303openalex-snapshot

CSAR Benchmark of Flexible MedusaDock in Affinity Prediction and Nativelike Binding Pose Selection

inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00451openalex-snapshot

A Hybrid Approach to Structure and Function Modeling of G Protein-Coupled Receptors

inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02352openalex-snapshot

Solvent-Site Prediction for Fragment Docking and Its Implication on Fragment-Based Drug Discovery

inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00163openalex-snapshot

PL-PatchSurfer2: Improved Local Surface Matching-Based Virtual Screening Method That Is Tolerant to Target and Ligand Structure Variation

inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00720openalex-snapshot

Computational Discovery and Experimental Validation of Inhibitors of the Human Intestinal Transporter OATP2B1

inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00791openalex-snapshot

Cosolvent-Based Molecular Dynamics for Ensemble Docking: Practical Method for Generating Druggable Protein Conformations

inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00152openalex-snapshot

Evaluating Molecular Docking Programs for RNA-Targeted Ligand Screening: Influence of Binding Modes and Ligand Types

inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00779openalex-snapshot

Ligity: A Non-Superpositional, Knowledge-Based Approach to Virtual Screening

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b01317openalex-snapshot

Discovery of Competitive and Noncompetitive Ligands of the Organic Cation Transporter 1 (OCT1; SLC22A1)

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b02126openalex-snapshot

Computational Chemistry on a Budget: Supporting Drug Discovery with Limited Resources

inferred← citeshttps://doi.org/10.1021/acsomega.7b00330openalex-snapshot

Compound Ranking Based on Fuzzy Three-Dimensional Similarity Improves the Performance of Docking into Homology Models of G-Protein-Coupled Receptors

inferred← citeshttps://doi.org/10.1021/cb500696topenalex-snapshot

DFGmodel: Predicting Protein Kinase Structures in Inactive States for Structure-Based Discovery of Type-II Inhibitors

inferred← citeshttps://doi.org/10.1021/ci100218topenalex-snapshot

Rapid Flexible Docking Using a Stochastic Rotamer Library of Ligands

inferred← citeshttps://doi.org/10.1021/ci100235nopenalex-snapshot

Comprehensive Structural and Functional Characterization of the Human Kinome by Protein Structure Modeling and Ligand Virtual Screening

inferred← citeshttps://doi.org/10.1021/ci100285fopenalex-snapshot

Ligand-Steered Modeling and Docking: A Benchmarking Study in Class A G-Protein-Coupled Receptors

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/ci2001764openalex-snapshot

Identification of the Schistosoma mansoni Molecular Target for the Antimalarial Drug Artemether

inferred← citeshttps://doi.org/10.1021/ci200377uopenalex-snapshot

Statistical Potential for Modeling and Ranking of Protein–Ligand Interactions

inferred← citeshttps://doi.org/10.1021/ci300040copenalex-snapshot

Novel Inhibitor Discovery through Virtual Screening against Multiple Protein Conformations Generated via Ligand-Directed Modeling: A Maternal Embryonic Leucine Zipper Kinase Example

inferred← citeshttps://doi.org/10.1021/ci300349sopenalex-snapshot

Are Homology Models Sufficiently Good for Free-Energy Simulations?

inferred← citeshttps://doi.org/10.1021/ci300478yopenalex-snapshot

Incorporating Backbone Flexibility in MedusaDock Improves Ligand-Binding Pose Prediction in the CSAR2011 Docking Benchmark

inferred← citeshttps://doi.org/10.1021/ci5001554openalex-snapshot

Prediction of Substrates for Glutathione Transferases by Covalent Docking

inferred← citeshttps://doi.org/10.1021/ci900356mopenalex-snapshot

Comparison of Three Preprocessing Filters Efficiency in Virtual Screening: Identification of New Putative LXRβ Regulators As a Test Case

inferred← citeshttps://doi.org/10.1021/ct100246yopenalex-snapshot

Ensemble Docking from Homology Models

inferred← citeshttps://doi.org/10.1021/ja309680bopenalex-snapshot

Assignment of Pterin Deaminase Activity to an Enzyme of Unknown Function Guided by Homology Modeling and Docking

inferred← citeshttps://doi.org/10.1021/ja4066078openalex-snapshot

Structure-Guided Discovery of New Deaminase Enzymes

inferred← citeshttps://doi.org/10.1021/jm300687eopenalex-snapshot

Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking

inferred← citeshttps://doi.org/10.1021/jp4025156openalex-snapshot

Mapping Polymerization and Allostery of Hemoglobin S Using Point Mutations

inferred← citeshttps://doi.org/10.1038/s41598-019-43129-2openalex-snapshot

In silico structural elucidation of RNA-dependent RNA polymerase towards the identification of potential Crimean-Congo Hemorrhagic Fever Virus inhibitors

inferred← citeshttps://doi.org/10.1038/s41598-019-47138-zopenalex-snapshot

Modeling the binding of diverse ligands within the Ah receptor ligand binding domain

inferred← citeshttps://doi.org/10.1038/s41598-024-75400-6openalex-snapshot

Improving docking and virtual screening performance using AlphaFold2 multi-state modeling for kinases

inferred← citeshttps://doi.org/10.1039/c0mb00200copenalex-snapshot

Proteome-wide prediction of overlapping small molecule and protein binding sites using structure

inferred← citeshttps://doi.org/10.1039/c6md00005copenalex-snapshot

SLC transporters: structure, function, and drug discovery

inferred← citeshttps://doi.org/10.1073/pnas.1106030108openalex-snapshot

Structure-based discovery of prescription drugs that interact with the norepinephrine transporter, NET

inferred← citeshttps://doi.org/10.1073/pnas.1218165110openalex-snapshot

Structure-based ligand discovery for the Large-neutral Amino Acid Transporter 1, LAT-1

inferred← citeshttps://doi.org/10.1074/jbc.m112.388157openalex-snapshot

High Selectivity of the γ-Aminobutyric Acid Transporter 2 (GAT-2, SLC6A13) Revealed by Structure-based Approach

inferred← citeshttps://doi.org/10.1074/mcp.m112.017426openalex-snapshot

Profiling Lipid–protein Interactions Using Nonquenched Fluorescent Liposomal Nanovesicles and Proteome Microarrays

inferred← citeshttps://doi.org/10.1080/07391102.2012.707460openalex-snapshot

Structure prediction and molecular dynamics simulations of a G-protein coupled receptor: human CCR2 receptor

inferred← citeshttps://doi.org/10.1093/bib/bbae480openalex-snapshot

Protein language models are performant in structure-free virtual screening

inferred← citeshttps://doi.org/10.1093/bioinformatics/btag481openalex-snapshot

KASSPer: kinase active site structure prediction using protein and ligand language models and its application to virtual screening

inferred← citeshttps://doi.org/10.1098/rsif.2011.0843openalex-snapshot

Bioinformatics and variability in drug response: a protein structural perspective

inferred← citeshttps://doi.org/10.1101/2022.06.11.495728openalex-snapshot

Experimental and In Silico interaction studies of Alpha Amylase-Silver nanoparticle: a nano-bio-conjugate

inferred← citeshttps://doi.org/10.1101/2023.04.06.535846openalex-snapshot

Interaction studies of Gut metabolite; Trimethylene amine Oxide with Bovine Serum Albumin through Spectroscopic, DFT and Molecular Docking Approach

inferred← citeshttps://doi.org/10.1101/2024.04.04.588044openalex-snapshot

Applying multi-state modeling using AlphaFold2 for kinases and its application for ensemble screening

inferred← citeshttps://doi.org/10.1101/2025.03.25.645374openalex-snapshot

Comparative study of protein X-ray and NMR structures: molecular docking-based virtual screening

inferred← citeshttps://doi.org/10.1124/dmd.117.078055openalex-snapshot

Digging Deeper into CYP3A Testosterone Metabolism: Kinetic, Regioselectivity, and Stereoselectivity Differences between CYP3A4/5 and CYP3A7

inferred← citeshttps://doi.org/10.1142/s2737416522300012openalex-snapshot

A Comprehensive Analysis of Human CYP3A4 Crystal Structures as a Potential Tool for Molecular Docking-Based Site of Metabolism and Enzyme Inhibition Studies

inferred← citeshttps://doi.org/10.1177/0022034512449837openalex-snapshot

Strategic Protein Target Analysis for Developing Drugs to Stop Dental Caries

inferred← citeshttps://doi.org/10.1177/1094342014528252openalex-snapshot

High performance in silico virtual drug screening on many-core processors

inferred← citeshttps://doi.org/10.1186/s13321-016-0167-xopenalex-snapshot

Benchmark of four popular virtual screening programs: construction of the active/decoy dataset remains a major determinant of measured performance

inferred← citeshttps://doi.org/10.1186/s13321-026-01224-3openalex-snapshot

PL-PatchSurfer3: improved structure-based virtual screening for structure variation using 3D Zernike descriptors

inferred← citeshttps://doi.org/10.1201/b18799-21openalex-snapshot

In Silico Approaches Assisting the Rational Design of Low Molecular Weight Protein–Protein Interaction Modulators

inferred← citeshttps://doi.org/10.13140/rg.2.2.14431.56480openalex-snapshot

DRUGGABILITY OF SOME UNEXPLOITED PROTEINS OF MYCOPLASMA PNEUMONIAE M129

inferred← citeshttps://doi.org/10.1371/journal.pcbi.1004477openalex-snapshot

Ligand Discovery for the Alanine-Serine-Cysteine Transporter (ASCT2, SLC1A5) from Homology Modeling and Virtual Screening

inferred← citeshttps://doi.org/10.1371/journal.pcbi.1006878openalex-snapshot

Integrated computational and Drosophila cancer model platform captures previously unappreciated chemicals perturbing a kinase network

inferred← citeshttps://doi.org/10.1371/journal.pcbi.1007680openalex-snapshot

Performance of virtual screening against GPCR homology models: Impact of template selection and treatment of binding site plasticity

inferred← citeshttps://doi.org/10.1371/journal.pcbi.1012302openalex-snapshot

A comprehensive exploration of the druggable conformational space of protein kinases using AI-predicted structures

inferred← citeshttps://doi.org/10.1371/journal.pone.0018845openalex-snapshot

Systematic Exploitation of Multiple Receptor Conformations for Virtual Ligand Screening

inferred← citeshttps://doi.org/10.1371/journal.pone.0050769openalex-snapshot

Using RosettaLigand for Small Molecule Docking into Comparative Models

inferred← citeshttps://doi.org/10.1371/journal.pone.0070661openalex-snapshot

Fast Docking on Graphics Processing Units via Ray-Casting

inferred← citeshttps://doi.org/10.1371/journal.pone.0210705openalex-snapshot

Potential off-target effects of beta-blockers on gut hormone receptors: In silico study including GUT-DOCK—A web service for small-molecule docking

inferred← citeshttps://doi.org/10.2174/1389450119666181022153016openalex-snapshot

Molecular Docking: Challenges, Advances and its Use in Drug Discovery Perspective

inferred← citeshttps://doi.org/10.2174/1568026611313070007openalex-snapshot

Molecular Modeling and Ligand Docking for Solute Carrier (SLC) Transporters

inferred← citeshttps://doi.org/10.25258/ijpcr.v6i3.7openalex-snapshot

Virtual Screening, Molecular Docking and Molecular Dynamics Studies For Discovery of Novel Vegfr-2 Inhibitors

inferred← citeshttps://doi.org/10.2741/3854openalex-snapshot

Protein-ligand docking

inferred← citeshttps://doi.org/10.3389/fchem.2018.00279openalex-snapshot

Homology Modeling Informs Ligand Discovery for the Glutamine Transporter ASCT2

inferred← citeshttps://doi.org/10.3389/fphy.2018.00052openalex-snapshot

Computational Studies for Structure-Based Drug Designing Against Transmembrane Receptors: pLGICs and Class A GPCRs

inferred← citeshttps://doi.org/10.3390/ijms20071524openalex-snapshot

Novel Benzene-Based Carbamates for AChE/BChE Inhibition: Synthesis and Ligand/Structure-Oriented SAR Study

inferred← citeshttps://doi.org/10.3390/ph15060659openalex-snapshot

Structural Elucidation of Rift Valley Fever Virus L Protein towards the Discovery of Its Potential Inhibitors

inferred← citeshttps://doi.org/10.3410/f.13329001.14741127openalex-snapshot

Faculty Opinions recommendation of Structure-based discovery of prescription drugs that interact with the norepinephrine transporter, NET.

inferred← citeshttps://doi.org/10.3897/pharmacia.69.e89812openalex-snapshot

Molecular docking-based virtual screening: Challenges in hits identification for Anti-SARS-Cov-2 activity

inferred← citeshttps://doi.org/10.4015/s1016237214500240openalex-snapshot

EFFICIENCY OF A HIERARCHICAL DOCKING PROTOCOL FOR COMPUTATIONAL LIGAND SCREENING AGAINST HOMOLOGY MODELS

inferred← citeshttps://doi.org/10.70675/de51bc89z33fez456fz9467z959329cc603bopenalex-snapshot

Optimisation de méthodes de criblage virtuel et synthèse de molécules à visée thérapeutique pour le traitement des maladies auto-immunes.

inferred← citeshttps://doi.org/10.7554/elife.31097openalex-snapshot

Prediction of enzymatic pathways by integrative pathway mapping

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