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Rapid Context-Dependent Ligand Desolvation in Molecular Docking

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What this work says

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

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Ligand solvation in molecular docking

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Efficient electrostatic solvation model for protein-fragment docking

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Docking molecules by families to increase the diversity of hits in database screens: Computational strategy and experimental evaluation

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Automated docking with grid‐based energy evaluation

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ICM—A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation

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Knowledge-based scoring function to predict protein-ligand interactions

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The inclusion of electrostatic hydration energies in molecular mechanics calculations

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Extension of the platform of applicability of the SM5.42R universal solvation model

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Development and validation of a modular, extensible docking program: DOCK 5

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Epik: a software program for pK a prediction and protonation state generation for drug-like molecules

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What do we know and when do we know it?

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Managing bias in ROC curves

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High-throughput docking as a source of novel drug leads

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Probing Molecular Docking in a Charged Model Binding Site

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Rescoring Docking Hit Lists for Model Cavity Sites: Predictions and Experimental Testing

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A Model Binding Site for Testing Scoring Functions in Molecular Docking

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Lead discovery using molecular docking

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Virtual Screening against Highly Charged Active Sites: Identifying Substrates of Alpha−Beta Barrel Enzymes

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Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures

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ZINC − A Free Database of Commercially Available Compounds for Virtual Screening

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Evaluating Virtual Screening Methods: Good and Bad Metrics for the “Early Recognition” Problem

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MM-GB/SA Rescoring of Docking Poses in Structure-Based Lead Optimization

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Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models

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A new force field for molecular mechanical simulation of nucleic acids and proteins

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HADDOCK: A Protein−Protein Docking Approach Based on Biochemical or Biophysical Information

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Free Energy, Entropy, and Induced Fit in Host−Guest Recognition: Calculations with the Second-Generation Mining Minima Algorithm

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Inclusion of Solvation in Ligand Binding Free Energy Calculations Using the Generalized-Born Model

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Surflex: Fully Automatic Flexible Molecular Docking Using a Molecular Similarity-Based Search Engine

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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy

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Decoys for Docking

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Hierarchical Database Screenings for HIV-1 Reverse Transcriptase Using a Pharmacophore Model, Rigid Docking, Solvation Docking, and MM−PB/SA

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DrugScore CSD Knowledge-Based Scoring Function Derived from Small Molecule Crystal Data with Superior Recognition Rate of Near-Native Ligand Poses and Better Affinity Prediction

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Modeling Water Molecules in Protein−Ligand Docking Using GOLD

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Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes

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Benchmarking Sets for Molecular Docking

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Automated Docking Screens: A Feasibility Study

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A General and Fast Scoring Function for Protein−Ligand Interactions: A Simplified Potential Approach

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Pairwise GB/SA Scoring Function for Structure-based Drug Design

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Continuum Electrostatic Energies of Macromolecules in Aqueous Solutions

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QXP: Powerful, rapid computer algorithms for structure-based drug design

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Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes

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Virtual screening with solvation and ligand-induced complementarity

inferredcites →https://doi.org/10.1038/355371a0openalex-snapshot

A cavity-containing mutant of T4 lysozyme is stabilized by buried benzene

inferredcites →https://doi.org/10.1038/nbt1007-1109openalex-snapshot

No free energy lunch

inferredcites →https://doi.org/10.1038/nsb0796-626openalex-snapshot

A ligand-gated, hinged loop rearrangement opens a channel to a buried artificial protein cavity

inferredcites →https://doi.org/10.1038/sj.bjp.0707515openalex-snapshot

Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go

inferredcites →https://doi.org/10.1080/08927029308022161openalex-snapshot

An Effective Solvation Term Based on Atomic Occupancies for Use in Protein Simulations

inferredcites →https://doi.org/10.1093/bioinformatics/btl395openalex-snapshot

Solvated docking: introducing water into the modelling of biomolecular complexes

inferredcites →https://doi.org/10.1110/ps.051985106openalex-snapshot

CIRSE: A solvation energy estimator compatible with flexible protein docking and design applications

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The Many Roles of Computation in Drug Discovery

inferredcites →https://doi.org/10.1146/annurev.biophys.32.110601.142532openalex-snapshot

Molecular Recognition and Docking Algorithms

inferredcites →https://doi.org/10.1146/annurev.physchem.51.1.129openalex-snapshot

Generalized Born Models of Macromolecular Solvation Effects

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Calculation of Cyclodextrin Binding Affinities: Energy, Entropy, and Implications for Drug Design

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Hierarchical Docking of Databases of Multiple Ligand Conformations

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Ligand Docking and Structure-based Virtual Screening in Drug Discovery

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inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00598openalex-snapshot

Property-Unmatched Decoys in Docking Benchmarks

inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00368openalex-snapshot

Ligand Strain Energy in Large Library Docking

inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01400openalex-snapshot

Hic Sunt Dracones: Molecular Docking in Uncharted Territories with Structures from AlphaFold2 and RoseTTAfold

inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01406openalex-snapshot

DockOpt: A Tool for Automatic Optimization of Docking Models

inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01749openalex-snapshot

Docking for Molecules That Bind in a Symmetric Stack with SymDOCK

inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00683openalex-snapshot

Retrieval Augmented Docking Using Hierarchical Navigable Small Worlds

inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01116openalex-snapshot

Improved Prediction of Ligand–Protein Binding Affinities by Meta-modeling

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.5b00090openalex-snapshot

Benchmarking Data Sets for the Evaluation of Virtual Ligand Screening Methods: Review and Perspectives

inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00484openalex-snapshot

Ensemble-Based Virtual Screening Led to the Discovery of New Classes of Potent Tyrosinase Inhibitors

inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00559openalex-snapshot

ZINC 15 – Ligand Discovery for Everyone

inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00394openalex-snapshot

A Database for Large-Scale Docking and Experimental Results

inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00427openalex-snapshot

Improved Prediction of Drug–Protein Interactions through Physics-Based Few-Shot Learning

inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00822openalex-snapshot

Advancements in Ligand-Based Virtual Screening through the Synergistic Integration of Graph Neural Networks and Expert-Crafted Descriptors

inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01098openalex-snapshot

Enhancing CYP450-Ligand Binding Predictions: A Comparative Analysis of Ligand-Based and Hybrid Machine Learning Models

inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01925openalex-snapshot

Protein Structural Model Selection Informed by Comparison of Predicted Ligand Binding Poses

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.6c00034openalex-snapshot

Improving AlphaFold2 Performance in Virtual Screens Targeting GPCRs by Enhancing Binding-Site Conformational Sampling

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.6c01066openalex-snapshot

Modeling the Sensitivity of Large-Scale Virtual Screening to Scoring Function Accuracy, Artifacts, and Library Composition

inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00004openalex-snapshot

Maximal Unbiased Benchmarking Data Sets for Human Chemokine Receptors and Comparative Analysis

inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00712openalex-snapshot

In Need of Bias Control: Evaluating Chemical Data for Machine Learning in Structure-Based Virtual Screening

inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00343openalex-snapshot

CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring

inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00387openalex-snapshot

Predicting Drug–Target Interaction Using a Novel Graph Neural Network with 3D Structure-Embedded Graph Representation

inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00977openalex-snapshot

Improving Docking-Based Virtual Screening Ability by Integrating Multiple Energy Auxiliary Terms from Molecular Docking Scoring

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.jcim.9b01165openalex-snapshot

STACKED – Solvation Theory of Aromatic Complexes as Key for Estimating Drug Binding

inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00810openalex-snapshot

Efficient Exploration of Chemical Space with Docking and Deep Learning

inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00232openalex-snapshot

Integrated Covalent Drug Design Workflow Using Site Identification by Ligand Competitive Saturation

inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01183openalex-snapshot

Absolute Binding Free Energies between T4 Lysozyme and 141 Small Molecules: Calculations Based on Multiple Rigid Receptor Configurations

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c01975openalex-snapshot

Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1–Nrf2 Protein–Protein Interaction

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c02031openalex-snapshot

Structure-Based Design of a Chemical Probe Set for the 5-HT 5A Serotonin Receptor

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c02120openalex-snapshot

Structure-Based Discovery of Inhibitors of the SARS-CoV-2 Nsp14 N7-Methyltransferase

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.3c00383openalex-snapshot

Structure–Activity Relationship Study of the High-Affinity Neuropeptide Y 4 Receptor Positive Allosteric Modulator VU0506013

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01120openalex-snapshot

Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01216openalex-snapshot

Small-Molecule Allosteric Modulators of the Protein Kinase PDK1 from Structure-Based Docking

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01527openalex-snapshot

Docking and Linking of Fragments To Discover Jumonji Histone Demethylase Inhibitors

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01631openalex-snapshot

Structure-Based Discovery of Novel and Selective 5-Hydroxytryptamine 2B Receptor Antagonists for the Treatment of Irritable Bowel Syndrome

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6c00835openalex-snapshot

Library Docking for Cannabinoid-2 Receptor Ligands

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b01006openalex-snapshot

Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b01113openalex-snapshot

Structure-Based Design and Discovery of New M2Receptor Agonists

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b01558openalex-snapshot

Binding-Site Compatible Fragment Growing Applied to the Design of β2-Adrenergic Receptor Ligands

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b00204openalex-snapshot

Docking Screens for Dual Inhibitors of Disparate Drug Targets for Parkinson’s Disease

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b00718openalex-snapshot

Selectivity Challenges in Docking Screens for GPCR Targets and Antitargets

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b01560openalex-snapshot

Docking Finds GPCR Ligands in Dark Chemical Matter

inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c04710openalex-snapshot

Landscape of In Silico Tools for Modeling Covalent Modification of Proteins: A Review on Computational Covalent Drug Discovery

inferred← citeshttps://doi.org/10.1021/acscentsci.2c01190openalex-snapshot

In Silico Discovery of Small Molecule Modulators Targeting the Achilles’ Heel of SARS-CoV-2 Spike Protein

inferred← citeshttps://doi.org/10.1021/acscentsci.5c00052openalex-snapshot

Docking 14 Million Virtual Isoquinuclidines against the μ and κ Opioid Receptors Reveals Dual Antagonists–Inverse Agonists with Reduced Withdrawal Effects

inferred← citeshttps://doi.org/10.1021/acscentsci.8b00507openalex-snapshot

PotentialNet for Molecular Property Prediction

inferred← citeshttps://doi.org/10.1021/acschembio.2c00234openalex-snapshot

Structure-Based Discovery of Negative Allosteric Modulators of the Metabotropic Glutamate Receptor 5

inferred← citeshttps://doi.org/10.1021/acschembio.5b00370openalex-snapshot

Virtual Screening for UDP-Galactopyranose Mutase Ligands Identifies a New Class of Antimycobacterial Agents

inferred← citeshttps://doi.org/10.1021/acschembio.5b00683openalex-snapshot

The Recognition of Identical Ligands by Unrelated Proteins

inferred← citeshttps://doi.org/10.1021/acschembio.6b00357openalex-snapshot

Structure-Based Screening of Uncharted Chemical Space for Atypical Adenosine Receptor Agonists

inferred← citeshttps://doi.org/10.1021/acschembio.7b00493openalex-snapshot

Structure-Guided Screening for Functionally Selective D2 Dopamine Receptor Ligands from a Virtual Chemical Library

inferred← citeshttps://doi.org/10.1021/acsomega.2c05826openalex-snapshot

Systematic Investigation of Docking Failures in Large-Scale Structure-Based Virtual Screening

inferred← citeshttps://doi.org/10.1021/bi2004558openalex-snapshot

Efficient Incorporation of Protein Flexibility and Dynamics into Molecular Docking Simulations

inferred← citeshttps://doi.org/10.1021/bi400750aopenalex-snapshot

Deamination of 6-Aminodeoxyfutalosine in Menaquinone Biosynthesis by Distantly Related Enzymes

inferred← citeshttps://doi.org/10.1021/bi500595copenalex-snapshot

Functional Annotation and Structural Characterization of a Novel Lactonase Hydrolyzing d -Xylono-1,4-lactone-5-phosphate and l -Arabino-1,4-lactone-5-phosphate

inferred← citeshttps://doi.org/10.1021/bi501140kopenalex-snapshot

Covalent Docking Predicts Substrates for Haloalkanoate Dehalogenase Superfamily Phosphatases

inferred← citeshttps://doi.org/10.1021/cb300729yopenalex-snapshot

De Novo Design of Protein Kinase Inhibitors by in Silico Identification of Hinge Region-Binding Fragments

inferred← citeshttps://doi.org/10.1021/cb400103fopenalex-snapshot

Conformation Guides Molecular Efficacy in Docking Screens of Activated β-2 Adrenergic G Protein Coupled Receptor

inferred← citeshttps://doi.org/10.1021/cb5001636openalex-snapshot

Increasing Chemical Space Coverage by Combining Empirical and Computational Fragment Screens

inferred← citeshttps://doi.org/10.1021/ci200175hopenalex-snapshot

Normalizing Molecular Docking Rankings using Virtually Generated Decoys

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

Statistical Potential for Modeling and Ranking of Protein–Ligand Interactions

inferred← citeshttps://doi.org/10.1021/ci200412popenalex-snapshot

Ligand and Decoy Sets for Docking to G Protein-Coupled Receptors

inferred← citeshttps://doi.org/10.1021/ci300194aopenalex-snapshot

CRDOCK: An Ultrafast Multipurpose Protein–Ligand Docking Tool

inferred← citeshttps://doi.org/10.1021/ci300302copenalex-snapshot

Discovery of Novel Tubulin Inhibitors via Structure-Based Hierarchical Virtual Screening

inferred← citeshttps://doi.org/10.1021/ci400019topenalex-snapshot

Discovery of a Novel Selective Kappa-Opioid Receptor Agonist Using Crystal Structure-Based Virtual Screening

inferred← citeshttps://doi.org/10.1021/ci4003156openalex-snapshot

Complementarity between in Silico and Biophysical Screening Approaches in Fragment-Based Lead Discovery against the A2AAdenosine Receptor

inferred← citeshttps://doi.org/10.1021/ci400502uopenalex-snapshot

Homology Modeling of Human Muscarinic Acetylcholine Receptors

inferred← citeshttps://doi.org/10.1021/ci5002235openalex-snapshot

Strategies for Improved Modeling of GPCR-Drug Complexes: Blind Predictions of Serotonin Receptors Bound to Ergotamine

inferred← citeshttps://doi.org/10.1021/ci5003203openalex-snapshot

Evaluation and Application of MD-PB/SA in Structure-Based Hierarchical Virtual Screening

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/ci500639gopenalex-snapshot

Molecular Docking Screening Using Agonist-Bound GPCR Structures: Probing the A2A Adenosine Receptor

inferred← citeshttps://doi.org/10.1021/ci500681ropenalex-snapshot

DOCKTITE—A Highly Versatile Step-by-Step Workflow for Covalent Docking and Virtual Screening in the Molecular Operating Environment

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/jacs.1c08402openalex-snapshot

Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses

inferred← citeshttps://doi.org/10.1021/jacs.5c22222openalex-snapshot

Discovery of Covalent Ligands with AlphaFold3

inferred← citeshttps://doi.org/10.1021/jm2005145openalex-snapshot

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

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/jm301823gopenalex-snapshot

The Impact of Introducing a Histidine into an Apolar Cavity Site on Docking and Ligand Recognition

inferred← citeshttps://doi.org/10.1021/jm500132popenalex-snapshot

NRLiSt BDB, the Manually Curated Nuclear Receptors Ligands and Structures Benchmarking Database

inferred← citeshttps://doi.org/10.1038/nature14035openalex-snapshot

Crystal structure of the human OX2 orexin receptor bound to the insomnia drug suvorexant

inferred← citeshttps://doi.org/10.1038/nature15699openalex-snapshot

Allosteric ligands for the pharmacologically dark receptors GPR68 and GPR65

inferred← citeshttps://doi.org/10.1038/nature19112openalex-snapshot

Structure-based discovery of opioid analgesics with reduced side effects

inferred← citeshttps://doi.org/10.1038/nature25758openalex-snapshot

Structure of the D2 dopamine receptor bound to the atypical antipsychotic drug risperidone

inferred← citeshttps://doi.org/10.1038/nchem.1954openalex-snapshot

Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery

inferred← citeshttps://doi.org/10.1038/nchembio.1666openalex-snapshot

Covalent docking of large libraries for the discovery of chemical probes

inferred← citeshttps://doi.org/10.1038/nchembio.2334openalex-snapshot

In silico design of novel probes for the atypical opioid receptor MRGPRX2

inferred← citeshttps://doi.org/10.1038/nchembio.662openalex-snapshot

Ligand discovery from a dopamine D3 receptor homology model and crystal structure

inferred← citeshttps://doi.org/10.1038/nchembio.917openalex-snapshot

Diazepam-bound GABAA receptor models identify new benzodiazepine binding-site ligands

inferred← citeshttps://doi.org/10.1038/s12276-026-01757-5openalex-snapshot

In-depth multimodal validation of 18F-THK5351 for imaging monoamine oxidase-B-mediated reactive astrogliosis in Alzheimer’s and related neurodegenerative diseases

inferred← citeshttps://doi.org/10.1038/s41467-023-39711-yopenalex-snapshot

Establishing mammalian GLUT kinetics and lipid composition influences in a reconstituted-liposome system

inferred← citeshttps://doi.org/10.1038/s41467-023-43506-6openalex-snapshot

Docking for EP4R antagonists active against inflammatory pain

inferred← citeshttps://doi.org/10.1038/s41467-025-56893-9openalex-snapshot

Virtual fragment screening for DNA repair inhibitors in vast chemical space

inferred← citeshttps://doi.org/10.1038/s41467-025-57136-7openalex-snapshot

Virtual library docking for cannabinoid-1 receptor agonists with reduced side effects

inferred← citeshttps://doi.org/10.1038/s41467-025-66845-yopenalex-snapshot

Ultra-large virtual screening unveils potent agonists of the neuromodulatory orphan receptor GPR139

inferred← citeshttps://doi.org/10.1038/s41467-026-77484-2openalex-snapshot

Structure based discovery of antipsychotic-like TAAR1 agonists

inferred← citeshttps://doi.org/10.1038/s41586-019-0917-9openalex-snapshot

Ultra-large library docking for discovering new chemotypes

inferred← citeshttps://doi.org/10.1038/s41586-020-2027-0openalex-snapshot

Virtual discovery of melatonin receptor ligands to modulate circadian rhythms

inferred← citeshttps://doi.org/10.1038/s41586-020-2286-9openalex-snapshot

A SARS-CoV-2 protein interaction map reveals targets for drug repurposing

inferred← citeshttps://doi.org/10.1038/s41586-021-04175-xopenalex-snapshot

Structures of the σ2 receptor enable docking for bioactive ligand discovery

inferred← citeshttps://doi.org/10.1038/s41586-022-05258-zopenalex-snapshot

Bespoke library docking for 5-HT2A receptor agonists with antidepressant activity

inferred← citeshttps://doi.org/10.1038/s41589-018-0072-xopenalex-snapshot

Scavenging of superoxide by a membrane-bound superoxide oxidase

inferred← citeshttps://doi.org/10.1038/s41589-022-01234-wopenalex-snapshot

Modeling the expansion of virtual screening libraries

inferred← citeshttps://doi.org/10.1038/s41589-024-01797-wopenalex-snapshot

The impact of library size and scale of testing on virtual screening

inferred← citeshttps://doi.org/10.1038/s41594-018-0067-zopenalex-snapshot

Orthosteric and allosteric action of the C5a receptor antagonists

inferred← citeshttps://doi.org/10.1038/s41596-021-00597-zopenalex-snapshot

A practical guide to large-scale docking

inferred← citeshttps://doi.org/10.1038/s41598-017-13868-1openalex-snapshot

Antithrombotic properties of JJ1, a potent and novel thrombin inhibitor

inferred← citeshttps://doi.org/10.1038/s41598-017-18332-8openalex-snapshot

Structural ensemble-based docking simulation and biophysical studies discovered new inhibitors of Hsp90 N-terminal domain

inferred← citeshttps://doi.org/10.1038/s41598-019-52681-wopenalex-snapshot

Spontaneous Ligand Access Events to Membrane-Bound Cytochrome P450 2D6 Sampled at Atomic Resolution

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