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DSX: A Knowledge-Based Scoring Function for the Assessment of Protein–Ligand Complexes
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19981115)19:14<1639::aid-jcc10>3.0.co;2-bopenalex-snapshot
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
inferredcites →https://doi.org/10.1002/(sici)1097-0134(1997)1+<198::aid-prot26>3.0.co;2-iopenalex-snapshot
Evaluation of the CASP2 docking section
inferredcites →https://doi.org/10.1002/jcc.20504openalex-snapshot
An iterative knowledge‐based scoring function to predict protein–ligand interactions: I. Derivation of interaction potentials
inferredcites →https://doi.org/10.1002/jcc.20505openalex-snapshot
An iterative knowledge‐based scoring function to predict protein–ligand interactions: II. Validation of the scoring function
inferredcites →https://doi.org/10.1002/jcc.21643openalex-snapshot
Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database
inferredcites →https://doi.org/10.1002/prot.10119openalex-snapshot
ConsDock: A new program for the consensus analysis of protein–ligand interactions
inferredcites →https://doi.org/10.1002/prot.20149openalex-snapshot
Comparative evaluation of eight docking tools for docking and virtual screening accuracy
inferredcites →https://doi.org/10.1002/prot.20385openalex-snapshot
The key role of atom types, reference states, and interaction cutoff radii in the knowledge‐based method: New variational approach
inferredcites →https://doi.org/10.1002/prot.20588openalex-snapshot
General and targeted statistical potentials for protein–ligand interactions
inferredcites →https://doi.org/10.1002/prot.21296openalex-snapshot
Strategies to search and design stabilizers of protein–protein interactions: A feasibility study
inferredcites →https://doi.org/10.1002/prot.22058openalex-snapshot
SFCscore: Scoring functions for affinity prediction of protein–ligand complexes
inferredcites →https://doi.org/10.1002/prot.340080302openalex-snapshot
Automated docking of substrates to proteins by simulated annealing
inferredcites →https://doi.org/10.1006/jmbi.1996.0477openalex-snapshot
A Fast Flexible Docking Method using an Incremental Construction Algorithm
inferredcites →https://doi.org/10.1006/jmbi.1996.0897openalex-snapshot
Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
inferredcites →https://doi.org/10.1006/jmbi.1999.3371openalex-snapshot
Knowledge-based scoring function to predict protein-ligand interactions
inferredcites →https://doi.org/10.1007/978-1-4757-1598-9openalex-snapshot
Statistical Thermodynamics for Chemists and Biochemists
inferredcites →https://doi.org/10.1007/bf00124474openalex-snapshot
Scoring noncovalent protein-ligand interactions: A continuous differentiable function tuned to compute binding affinities
inferredcites →https://doi.org/10.1007/bf00124499openalex-snapshot
Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4
inferredcites →https://doi.org/10.1007/bf00126743openalex-snapshot
The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure
inferredcites →https://doi.org/10.1007/bf02337562openalex-snapshot
Boltzmann's principle, knowledge-based mean fields and protein folding. An approach to the computational determination of protein structures
inferredcites →https://doi.org/10.1016/0959-440x(95)80081-6openalex-snapshot
Knowledge-based potentials for proteins
inferredcites →https://doi.org/10.1016/j.jmgm.2004.11.007openalex-snapshot
LigScore: a novel scoring function for predicting binding affinities
inferredcites →https://doi.org/10.1016/j.jmgm.2006.06.002openalex-snapshot
eHiTS: A new fast, exhaustive flexible ligand docking system
inferredcites →https://doi.org/10.1016/s0022-2836(05)80269-4openalex-snapshot
Calculation of conformational ensembles from potentials of mena force
inferredcites →https://doi.org/10.1016/s0022-2836(95)80037-9openalex-snapshot
Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation
inferredcites →https://doi.org/10.1016/s0959-440x(96)80075-3openalex-snapshot
Structure-derived potentials and protein simulations
inferredcites →https://doi.org/10.1021/ar00161a004openalex-snapshot
Free energy calculations: a breakthrough for modeling organic chemistry in solution
inferredcites →https://doi.org/10.1021/ci100182copenalex-snapshot
Knowledge-Based Scoring Functions in Drug Design. 1. Developing a Target-Specific Method for Kinase−Ligand Interactions
inferredcites →https://doi.org/10.1021/ci100257sopenalex-snapshot
PHOENIX: A Scoring Function for Affinity Prediction Derived Using High-Resolution Crystal Structures and Calorimetry Measurements
inferredcites →https://doi.org/10.1021/ci100343jopenalex-snapshot
Knowledge-Based Scoring Functions in Drug Design: 2. Can the Knowledge Base Be Enriched?
inferredcites →https://doi.org/10.1021/ci700134popenalex-snapshot
DrugScoreRNAKnowledge-Based Scoring Function To Predict RNA−Ligand Interactions
inferredcites →https://doi.org/10.1021/ci9000053openalex-snapshot
Comparative Assessment of Scoring Functions on a Diverse Test Set
inferredcites →https://doi.org/10.1021/ci9002987openalex-snapshot
Inclusion of Solvation and Entropy in the Knowledge-Based Scoring Function for Protein−Ligand Interactions
inferredcites →https://doi.org/10.1021/cr00023a004openalex-snapshot
Free energy calculations: Applications to chemical and biochemical phenomena
inferredcites →https://doi.org/10.1021/jm020406hopenalex-snapshot
Surflex: Fully Automatic Flexible Molecular Docking Using a Molecular Similarity-Based Search Engine
inferredcites →https://doi.org/10.1021/jm030580lopenalex-snapshot
The PDBbind Database: Collection of Binding Affinities for Protein−Ligand Complexes with Known Three-Dimensional Structures
inferredcites →https://doi.org/10.1021/jm0306430openalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
inferredcites →https://doi.org/10.1021/jm048957qopenalex-snapshot
The PDBbind Database: Methodologies and Updates
inferredcites →https://doi.org/10.1021/jm049314dopenalex-snapshot
A Knowledge-Based Energy Function for Protein−Ligand, Protein−Protein, and Protein−DNA Complexes
inferredcites →https://doi.org/10.1021/jm050362nopenalex-snapshot
A Critical Assessment of Docking Programs and Scoring Functions
inferredcites →https://doi.org/10.1021/jm050436vopenalex-snapshot
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
inferredcites →https://doi.org/10.1021/jm051256oopenalex-snapshot
Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes
inferredcites →https://doi.org/10.1021/jm980536jopenalex-snapshot
A General and Fast Scoring Function for Protein−Ligand Interactions: A Simplified Potential Approach
inferredcites →https://doi.org/10.1023/a:1007996124545openalex-snapshot
Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
inferredcites →https://doi.org/10.1023/a:1007999920146openalex-snapshot
Prediction of binding constants of protein ligands: A fast method for the prioritization of hits obtained from de novo design or 3D database search programs
inferredcites →https://doi.org/10.1023/a:1008763014207openalex-snapshot
Combined molecular mechanical and continuum solvent approach (MM-PBSA/GBSA) to predict ligand binding
inferredcites →https://doi.org/10.1023/a:1011115820450openalex-snapshot
DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases
inferredcites →https://doi.org/10.1023/a:1016357811882openalex-snapshot
Further development and validation of empirical scoring functions for structure-based binding affinity prediction
inferredcites →https://doi.org/10.1023/a:1020155510718openalex-snapshot
A review of protein-small molecule docking methods
inferredcites →https://doi.org/10.1063/1.474725openalex-snapshot
Statistical potentials extracted from protein structures: Are these meaningful potentials?
inferredcites →https://doi.org/10.1093/bioinformatics/btr055openalex-snapshot
fconv: format conversion, manipulation and feature computation of molecular data
inferredcites →https://doi.org/10.1107/s0108768102003324openalex-snapshot
New software for searching the Cambridge Structural Database and visualizing crystal structures
inferredcites →https://doi.org/10.1107/s0108768102003890openalex-snapshot
The Cambridge Structural Database: a quarter of a million crystal structures and rising
inferredcites →https://doi.org/10.1186/1471-2105-11-298openalex-snapshot
An interaction-motif-based scoring function for protein-ligand docking
inferredcites →https://doi.org/10.1371/journal.pone.0013714openalex-snapshot
Potentials of Mean Force for Protein Structure Prediction Vindicated, Formalized and Generalized
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Guiding Conventional Protein–Ligand Docking Software with Convolutional Neural Networks
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00263openalex-snapshot
Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV-2 Protease Mpro
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00127openalex-snapshot
Predicting Protein–Ligand Docking Structure with Graph Neural Network
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00926openalex-snapshot
DyScore: A Boosting Scoring Method with Dynamic Properties for Identifying True Binders and Nonbinders in Structure-Based Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01355openalex-snapshot
Generative Models Should at Least Be Able to Design Molecules That Dock Well: A New Benchmark
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00061openalex-snapshot
MD-Based Assessment of Covalent Inhibitors in Noncovalent Association Complexes: Learning from Cathepsin K as a Test Case
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00078openalex-snapshot
FlexAID: Revisiting Docking on Non-Native-Complex Structures
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00279openalex-snapshot
Application of Shape Similarity in Pose Selection and Virtual Screening in CSARdock2014 Exercise
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00512openalex-snapshot
Knodle: A Support Vector Machines-Based Automatic Perception of Organic Molecules from 3D Coordinates
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00712openalex-snapshot
Knowledge-Based Optimization of Molecular Geometries Using Crystal Structures
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00201openalex-snapshot
Template-Based Docking Using Automated Maximum Common Substructure Identification with EnzyDock: Mechanistic and Inhibitor Docking
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00519openalex-snapshot
Structural Isosteres of Phosphate Groups in the Protein Data Bank
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00610openalex-snapshot
A Hybrid Knowledge-Based and Empirical Scoring Function for Protein–Ligand Interaction: SMoG2016
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00858openalex-snapshot
UniPoseScore: A Unified Graphormer3D-Based Framework for Protein–Ligand Binding Pose Scoring and Refinement
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00987openalex-snapshot
STELLAR: A Fragment-Based Docking Workflow for Highly Flexible Long-Chain Biopolymers
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c02173openalex-snapshot
DESPOT: Direction-Enhanced Scoring POTentials for Scoring of Protein–Ligand Interactions
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00309openalex-snapshot
Task-Specific Scoring Functions for Predicting Ligand Binding Poses and Affinity and for Screening Enrichment
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00310openalex-snapshot
Descriptor Data Bank (DDB): A Cloud Platform for Multiperspective Modeling of Protein–Ligand Interactions
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00582openalex-snapshot
Converging a Knowledge-Based Scoring Function: DrugScore2018
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00356openalex-snapshot
Random Forest Refinement of Pairwise Potentials for Protein–Ligand Decoy Detection
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00503openalex-snapshot
FFENCODER-PL: Pair Wise Energy Descriptors for Protein-Ligand Pose Selection
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01691openalex-snapshot
CHARMM-GUI EnzyDocker for Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00090openalex-snapshot
An Atomistic Statistically Effective Energy Function for Computational Protein Design
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01088openalex-snapshot
Fast Dynamic Docking Guided by Adaptive Electrostatic Bias: The MD-Binding Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00516openalex-snapshot
Generation of Pairwise Potentials Using Multidimensional Data Mining
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00366openalex-snapshot
EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c00964openalex-snapshot
Structure-Based Discovery of Novel Ligands for the Orexin 2 Receptor
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c01940openalex-snapshot
Melatonin- and Ferulic Acid-Based HDAC6 Selective Inhibitors Exhibit Pronounced Immunomodulatory Effects In Vitro and Neuroprotective Effects in a Pharmacological Alzheimer’s Disease Mouse Model
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c00146openalex-snapshot
Design, Synthesis, and Evaluation of WD-Repeat-Containing Protein 5 (WDR5) Degraders
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c01002openalex-snapshot
Fluorovinylsulfones and -Sulfonates as Potent Covalent Reversible Inhibitors of the Trypanosomal Cysteine Protease Rhodesain: Structure–Activity Relationship, Inhibition Mechanism, Metabolism, and In Vivo Studies
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01200openalex-snapshot
Evaluation of Improved Glycogen Synthase Kinase-3α Inhibitors in Models of Acute Myeloid Leukemia
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01674openalex-snapshot
Discovery of Highly Selective and Nanomolar Carbamate-Based Butyrylcholinesterase Inhibitors by Rational Investigation into Their Inhibition Mode
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b00580openalex-snapshot
The Rational Design, Synthesis, and Antimicrobial Properties of Thiophene Derivatives That Inhibit Bacterial Histidine Kinases
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b00716openalex-snapshot
Protein–Ligand Informatics Force Field (PLIff): Toward a Fully Knowledge Driven “Force Field” for Biomolecular Interactions
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b01714openalex-snapshot
Virtual Screening Identifies Irreversible FMS-like Tyrosine Kinase 3 Inhibitors with Activity toward Resistance-Conferring Mutations
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b00411openalex-snapshot
Novel and Selective TLR7 Antagonists among the Imidazo[1,2-a]pyrazines, Imidazo[1,5-a]quinoxalines, and Pyrazolo[1,5-a]quinoxalines Series
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b01012openalex-snapshot
Highly Selective Butyrylcholinesterase Inhibitors with Tunable Duration of Action by Chemical Modification of Transferable Carbamate Units Exhibit Pronounced Neuroprotective Effect in an Alzheimer’s Disease Mouse Model
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.6b00479openalex-snapshot
Oxime Ethers of (E)-11-Isonitrosostrychnine as Highly Potent Glycine Receptor Antagonists
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c11347openalex-snapshot
Extension of an Atom–Atom Dispersion Function to Halogen Bonds and Its Use for Rational Design of Drugs and Biocatalysts
inferred← citeshttps://doi.org/10.1021/acschemneuro.1c00086openalex-snapshot
“Photo-Rimonabant”: Synthesis and Biological Evaluation of Novel Photoswitchable Molecules Derived from Rimonabant Lead to a Highly Selective and Nanomolar “ Cis -On” CB 1 R Antagonist
inferred← citeshttps://doi.org/10.1021/acschemneuro.2c00160openalex-snapshot
Development of an Indole-Amide-Based Photoswitchable Cannabinoid Receptor Subtype 1 (CB 1 R) “Cis-On” Agonist
inferred← citeshttps://doi.org/10.1021/acsinfecdis.4c00553openalex-snapshot
High Affinity Inhibitors of the Macrophage Infectivity Potentiator Protein from Trypanosoma cruzi, Burkholderia pseudomallei, and Legionella pneumophila─A Comparison
inferred← citeshttps://doi.org/10.1021/acsomega.0c03975openalex-snapshot
Inhibiting CDK6 Activity by Quercetin Is an Attractive Strategy for Cancer Therapy
inferred← citeshttps://doi.org/10.1021/acsomega.0c04672openalex-snapshot
How Far Are We from the Rapid Prediction of Drug Resistance Arising Due to Kinase Mutations?
inferred← citeshttps://doi.org/10.1021/acsomega.1c00681openalex-snapshot
Discovery of Novel CCR5 Ligands as Anticolorectal Cancer Agents by Sequential Virtual Screening
inferred← citeshttps://doi.org/10.1021/acsomega.3c00279openalex-snapshot
Virtual Screening and Biological Evaluation of Potential PD-1/PD-L1 Immune Checkpoint Inhibitors as Anti-Hepatocellular Carcinoma Agents
inferred← citeshttps://doi.org/10.1021/acsomega.7b01194openalex-snapshot
A Diverse Benchmark Based on 3D Matched Molecular Pairs for Validating Scoring Functions
inferred← citeshttps://doi.org/10.1021/acsomega.8b03447openalex-snapshot
Insights into Substrate and Inhibitor Selectivity among Human GLUT Transporters through Comparative Modeling and Molecular Docking
inferred← citeshttps://doi.org/10.1021/ci200627vopenalex-snapshot
Using Novel Descriptor Accounting for Ligand–Receptor Interactions To Define and Visually Explore Biologically Relevant Chemical Space
inferred← citeshttps://doi.org/10.1021/ci400120bopenalex-snapshot
SFCscore RF : A Random Forest-Based Scoring Function for Improved Affinity Prediction of Protein–Ligand Complexes
inferred← citeshttps://doi.org/10.1021/ci400302dopenalex-snapshot
HotLig: A Molecular Surface-Directed Approach to Scoring Protein–Ligand Interactions
inferred← citeshttps://doi.org/10.1021/ci400510eopenalex-snapshot
Nonlinear Scoring Functions for Similarity-Based Ligand Docking and Binding Affinity Prediction
inferred← citeshttps://doi.org/10.1021/ci500081mopenalex-snapshot
Comparative Assessment of Scoring Functions on an Updated Benchmark: 2. Evaluation Methods and General Results
inferred← citeshttps://doi.org/10.1021/ci500156dopenalex-snapshot
Kernel Density Estimation Applied to Bond Length, Bond Angle, and Torsion Angle Distributions
inferred← citeshttps://doi.org/10.1021/ci5002026openalex-snapshot
Enrichment of Chemical Libraries Docked to Protein Conformational Ensembles and Application to Aldehyde Dehydrogenase 2
inferred← citeshttps://doi.org/10.1021/ci5005898openalex-snapshot
Large-Scale Mining for Similar Protein Binding Pockets: With RAPMAD Retrieval on the Fly Becomes Real
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/ci500731aopenalex-snapshot
Classification of Current Scoring Functions
inferred← citeshttps://doi.org/10.1021/cn500016popenalex-snapshot
Acetylcholinesterase Inhibitors with Photoswitchable Inhibition of β-Amyloid Aggregation
inferred← citeshttps://doi.org/10.1021/jm3012068openalex-snapshot
Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology
inferred← citeshttps://doi.org/10.1021/jm500402copenalex-snapshot
Structural Basis for HTLV-1 Protease Inhibition by the HIV-1 Protease Inhibitor Indinavir
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/ncomms7032openalex-snapshot
The 40-residue insertion in Vibrio cholerae FadR facilitates binding of an additional fatty acyl-CoA ligand
inferred← citeshttps://doi.org/10.1038/s41467-022-34228-2openalex-snapshot
Glycolytic flux control by drugging phosphoglycolate phosphatase
inferred← citeshttps://doi.org/10.1038/s41598-017-17620-7openalex-snapshot
Virtual screening for inhibitors of the human TSLP:TSLPR interaction
inferred← citeshttps://doi.org/10.1038/s41598-018-20388-zopenalex-snapshot
Small Molecule Analogues of the parasitic worm product ES-62 interact with the TIR domain of MyD88 to inhibit pro-inflammatory signalling
inferred← citeshttps://doi.org/10.1038/s41598-019-40621-7openalex-snapshot
Designing novel possible kinase inhibitor derivatives as therapeutics against Mycobacterium tuberculosis: An in silico study
inferred← citeshttps://doi.org/10.1038/s42004-026-02059-7openalex-snapshot
An integrated experimental and computational pipeline for crystallographic fragment screening of membrane protein in the lipid cubic phase
inferred← citeshttps://doi.org/10.1039/c2md20327hopenalex-snapshot
Selective antitumour activity and ERα molecular docking studies of newly synthesized d -homo fused steroidal tetrazoles
inferred← citeshttps://doi.org/10.1039/c4mb00058gopenalex-snapshot
Implementation of pseudoreceptor-based pharmacophore queries in the prediction of probable protein targets: explorations in the protein structural profile of Zea mays
inferred← citeshttps://doi.org/10.1039/c7md00149eopenalex-snapshot
Novel bipharmacophoric inhibitors of the cholinesterases with affinity to the muscarinic receptors M 1 and M 2
inferred← citeshttps://doi.org/10.1039/d0ra03997gopenalex-snapshot
Multistage antiplasmodial activity of hydroxyethylamine compounds, in vitro and in vivo evaluations
inferred← citeshttps://doi.org/10.1039/d1cb00046bopenalex-snapshot
Mechanisms of allosteric and mixed mode aromatase inhibitors
inferred← citeshttps://doi.org/10.1039/d4sc07875fopenalex-snapshot
Pose ensemble graph neural networks to improve docking performances
inferred← citeshttps://doi.org/10.1055/a-0586-8308openalex-snapshot
Identification of Non-Zinc Binding Inhibitors of MMP-2 Through Virtual Screening and Subsequent Rescoring
inferred← citeshttps://doi.org/10.1073/pnas.1203574109openalex-snapshot
Structural and mechanistic insights into bisphenols action provide guidelines for risk assessment and discovery of bisphenol A substitutes
inferred← citeshttps://doi.org/10.1074/jbc.m113.532804openalex-snapshot
Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (ACP) Reductase Inhibitor
inferred← citeshttps://doi.org/10.1074/jbc.m114.598201openalex-snapshot
Structure-Function Analyses of Human Kallikrein-related Peptidase 2 Establish the 99-Loop as Master Regulator of Activity
inferred← citeshttps://doi.org/10.1074/jbc.ra118.001803openalex-snapshot
In silico and crystallographic studies identify key structural features of biliverdin IXβ reductase inhibitors having nanomolar potency
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/10.1080/07391102.2014.962094openalex-snapshot
Transmembrane helix 6 observed at the interface of β2AR homodimers in blind docking studies
inferred← citeshttps://doi.org/10.1080/07391102.2017.1323673openalex-snapshot
Structural basis of pesticide detection by enzymatic biosensing: a molecular docking and MD simulation study
inferred← citeshttps://doi.org/10.1080/07391102.2018.1552623openalex-snapshot
Thiophenacetamide as a potential modulator to NF-κB: structure and dynamics study using in silico and molecular biology assays
inferred← citeshttps://doi.org/10.1080/07391102.2020.1837680openalex-snapshot
A multi-stage virtual screening of FDA-approved drugs reveals potential inhibitors of SARS-CoV-2 main protease
inferred← citeshttps://doi.org/10.1080/07391102.2020.1861986openalex-snapshot
Structural analyses and classification of novel isoniazid resistance coupled mutational landscapes inMycobacterium tuberculosis: a combined molecular docking and MD simulation study
inferred← citeshttps://doi.org/10.1080/07391102.2023.2300132openalex-snapshot
Bioactivity predictions and virtual screening using machine learning predictive model
inferred← citeshttps://doi.org/10.1080/07391102.2024.2321510openalex-snapshot
A multi-faceted approach to unravel coding and non-coding gene fusions and target chimeric proteins in ataxia
inferred← citeshttps://doi.org/10.1080/08927022.2017.1357813openalex-snapshot
Structural insights into Rab21 GTPase activation mechanism by molecular dynamics simulations
inferred← citeshttps://doi.org/10.1088/1742-6596/1228/1/012019openalex-snapshot
Systematic approach for enrichment of docking outcome using consensus scoring functions
inferred← citeshttps://doi.org/10.1089/omi.2015.0111openalex-snapshot
Designing New Kinase Inhibitor Derivatives as Therapeutics Against Common Complex Diseases: Structural Basis of Microtubule Affinity-Regulating Kinase 4 (MARK4) Inhibition
inferred← citeshttps://doi.org/10.1093/bib/bbab512openalex-snapshot
CSM-carbohydrate: protein-carbohydrate binding affinity prediction and docking scoring function
inferred← citeshttps://doi.org/10.1093/bib/bbad295openalex-snapshot
ML-PLIC: a web platform for characterizing protein–ligand interactions and developing machine learning-based scoring functions
inferred← citeshttps://doi.org/10.1093/bib/bbaf697openalex-snapshot
The covalent docking software landscape: features and applications in drug design
inferred← citeshttps://doi.org/10.1093/bib/bbv037openalex-snapshot
Building a virtual ligand screening pipeline using free software: a survey
inferred← citeshttps://doi.org/10.1093/bioinformatics/btaa748openalex-snapshot
KORP-PL: a coarse-grained knowledge-based scoring function for protein–ligand interactions
inferred← citeshttps://doi.org/10.1093/bioinformatics/btu104openalex-snapshot
Improved protein–ligand binding affinity prediction by using a curvature-dependent surface-area model
inferred← citeshttps://doi.org/10.1093/bioinformatics/btu626openalex-snapshot
PDB-wide collection of binding data: current status of the PDBbind database
inferred← citeshttps://doi.org/10.1093/bioinformatics/btz538openalex-snapshot
Towards accurate high-throughput ligand affinity prediction by exploiting structural ensembles, docking metrics and ligand similarity
inferred← citeshttps://doi.org/10.1096/fj.202100164ropenalex-snapshot
Bisphosphonate inhibitors of squalene synthase protect cells against cholesterol‐dependent cytolysins
inferred← citeshttps://doi.org/10.1101/086660openalex-snapshot
Establishing wonder oil, Solanesol, as a novel inhibitor for Focal Adhesive Kinase by in silico strategies
inferred← citeshttps://doi.org/10.1101/2021.04.12.439490openalex-snapshot
Design, Synthesis and Evaluation of WD-repeat containing protein 5 (WDR5) degraders
inferred← citeshttps://doi.org/10.1101/2021.09.13.460049openalex-snapshot
Convex-PL R – Revisiting affinity predictions and virtual screening using physics-informed machine learning
inferred← citeshttps://doi.org/10.1107/s2059798321008196openalex-snapshot
Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking
inferred← citeshttps://doi.org/10.1107/s2059798323001778openalex-snapshot
Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2
inferred← citeshttps://doi.org/10.1109/jbhi.2024.3504851openalex-snapshot
TransScore: A Graph Model for Pose Scoring and Affinity Prediction Based on Transformer Convolution Network
inferred← citeshttps://doi.org/10.1109/pdp.2014.64openalex-snapshot
FRODRUG: A Virtual Screening GPU Accelerated Approach for Drug Discovery
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