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FLOG: A system to select ?quasi-flexible? ligands complementary to a receptor of known three-dimensional structure
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Molecular docking using shape descriptors
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Automated docking with grid‐based energy evaluation
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Conformational analysis of flexible ligands in macromolecular receptor sites
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Atomic solvation parameters applied to molecular dynamics of proteins in solution
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CLIX: A search algorithm for finding novel ligands capable of binding proteins of known three‐dimensional structure
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A geometric approach to macromolecule-ligand interactions
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Docking by least-squares fitting of molecular surface patterns
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Structure-Based Discovery of Inhibitors of Thymidylate Synthase
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Critical evaluation of search algorithms for automated molecular docking and database screening
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Low-mode conformational search elucidated: Application to C39H80 and flexible docking of 9-deazaguanine inhibitors into PNP
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A critical evaluation of several global optimization algorithms for the purpose of molecular docking
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Flexible docking using tabu search and an empirical estimate of binding affinity
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Identification of the Critical Residues of Bradykinin Receptor B1 for Interaction with the Kinins Guided by Site-Directed Mutagenesis and Molecular Modeling
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Comparison of Knowledge-Based and Distance Geometry Approaches for Generation of Molecular Conformations
inferred← citeshttps://doi.org/10.1021/ci025605oopenalex-snapshot
CLIP: Similarity Searching of 3D Databases Using Clique Detection
inferred← citeshttps://doi.org/10.1021/ci050089yopenalex-snapshot
Enhanced Virtual Screening by Combined Use of Two Docking Methods: Getting the Most on a Limited Budget
inferred← citeshttps://doi.org/10.1021/ci050090xopenalex-snapshot
Reagent Selector: Using Synthon Analysis to Visualize Reagent Properties and Assist in Combinatorial Library Design
inferred← citeshttps://doi.org/10.1021/ci0503107openalex-snapshot
FLAME: A Program to Flexibly Align Molecules
inferred← citeshttps://doi.org/10.1021/ci100062nopenalex-snapshot
Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments
inferred← citeshttps://doi.org/10.1021/ci200193zopenalex-snapshot
AADS- An Automated Active Site Identification, Docking, and Scoring Protocol for Protein Targets Based on Physicochemical Descriptors
inferred← citeshttps://doi.org/10.1021/ci6001944openalex-snapshot
Combining 4D Pharmacophore Generation and Multidimensional QSAR: Modeling Ligand Binding to the Bradykinin B2Receptor
inferred← citeshttps://doi.org/10.1021/ci700052xopenalex-snapshot
Comparison of Topological, Shape, and Docking Methods in Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci800124gopenalex-snapshot
An Anchor-Dependent Molecular Docking Process for Docking Small Flexible Molecules into Rigid Protein Receptors
inferred← citeshttps://doi.org/10.1021/ci9002415openalex-snapshot
Conformational Sampling for Large-Scale Virtual Screening: Accuracy versus Ensemble Size
inferred← citeshttps://doi.org/10.1021/ci950277wopenalex-snapshot
RASSE: A New Method for Structure-Based Drug Design
inferred← citeshttps://doi.org/10.1021/ci980044fopenalex-snapshot
A Method for Visualizing Recurrent Topological Substructures in Sets of Active Molecules
inferred← citeshttps://doi.org/10.1021/ci990440dopenalex-snapshot
New Approach to Molecular Docking and Its Application to Virtual Screening of Chemical Databases
inferred← citeshttps://doi.org/10.1021/jm000375vopenalex-snapshot
Improved Scoring of Ligand−Protein Interactions Using OWFEG Free Energy Grids
inferred← citeshttps://doi.org/10.1021/jm0003992openalex-snapshot
Detailed Analysis of Scoring Functions for Virtual Screening
inferred← citeshttps://doi.org/10.1021/jm001044lopenalex-snapshot
Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
inferred← citeshttps://doi.org/10.1021/jm010093aopenalex-snapshot
Rational Design and Evaluation of New Lead Compound Structures for Selective βARK1 Inhibitors
inferred← citeshttps://doi.org/10.1021/jm0203130openalex-snapshot
Binding Model for Nonpeptide Antagonists of αvβ3 Integrin
inferred← citeshttps://doi.org/10.1021/jm030242kopenalex-snapshot
Shape Signatures: A New Approach to Computer-Aided Ligand- and Receptor-Based Drug Design
inferred← citeshttps://doi.org/10.1021/jm900818sopenalex-snapshot
Molecular Shape and Medicinal Chemistry: A Perspective
inferred← citeshttps://doi.org/10.1021/jm9708691openalex-snapshot
Pharmacophores Incorporating Numerous Excluded Volumes Defined by X-ray Crystallographic Structure in Three-Dimensional Database Searching: Application to the Thyroid Hormone Receptor
inferred← citeshttps://doi.org/10.1021/jm9806143openalex-snapshot
SQ: A Program for Rapidly Producing Pharmacophorically Relevent Molecular Superpositions
inferred← citeshttps://doi.org/10.1021/jm990352kopenalex-snapshot
Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins
inferred← citeshttps://doi.org/10.1023/a:1007934310264openalex-snapshot
A comparison of heuristic search algorithms for molecular docking
inferred← citeshttps://doi.org/10.1023/a:1007969517376openalex-snapshot
Evaluation of proposed modes of binding of (2S)-2-[4-[[(3S)-1-acetimidoyl-3-pyrrolidinyl]oxy]phenyl]-3-(7-amidino-2-naphthyl)propanoic acid hydrochloride and some analogs to Factor Xa using a comparative molecular field analysis
inferred← citeshttps://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
inferred← citeshttps://doi.org/10.1023/a:1008005918983openalex-snapshot
MCDOCK: A Monte Carlo simulation approach to the molecular docking problem
inferred← citeshttps://doi.org/10.1023/a:1008014604433openalex-snapshot
Comparison of two implementations of the incremental construction algorithm in flexible docking of thrombin inhibitors
inferred← citeshttps://doi.org/10.1023/a:1008015827877openalex-snapshot
The sensitivity of the results of molecular docking to induced fit effects: Application to thrombin, thermolysin and neuraminidase
inferred← citeshttps://doi.org/10.1023/a:1008066310669openalex-snapshot
DREAM++: Flexible docking program for virtual combinatorial libraries
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Evaluation of docking/scoring approaches: A comparative study based on MMP3 inhibitors
inferred← citeshttps://doi.org/10.1023/a:1008724921888openalex-snapshot
Modifications of the scoring function in FlexX for virtual screening applications
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A knowledge-based scoring function for protein-ligand interactions: Probing the reference state
inferred← citeshttps://doi.org/10.1023/a:1011115820450openalex-snapshot
DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases
inferred← citeshttps://doi.org/10.1023/a:1014356529909openalex-snapshot
A comparative docking study and the design of potentially selective MMP inhibitors
inferred← citeshttps://doi.org/10.1023/a:1020155510718openalex-snapshot
A review of protein-small molecule docking methods
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Comparative study of several algorithms for flexible ligand docking
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Virtual screening using grid computing: the screensaver project
inferred← citeshttps://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
inferred← citeshttps://doi.org/10.1039/9781839160745-00039openalex-snapshot
Computational Methods for the Discovery of Chemical Probes
inferred← citeshttps://doi.org/10.1039/b409570gopenalex-snapshot
Predicting protein–ligand binding affinities: a low scoring game?
inferred← citeshttps://doi.org/10.1039/d1me00053eopenalex-snapshot
On the estimation of the molecular inaccessible volume and the molecular accessible surface of a ligand in protein–ligand systems
inferred← citeshttps://doi.org/10.1063/5.0287651openalex-snapshot
In silico drug design and analysis of HGPRT inhibitor against malaria
inferred← citeshttps://doi.org/10.1073/pnas.210244497openalex-snapshot
A structural basis for drug-induced long QT syndrome
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Small Molecule Mimetics of an HIV-1 gp41 Fusion Intermediate as Vaccine Leads
inferred← citeshttps://doi.org/10.1074/jbc.m200448200openalex-snapshot
Molecular Determinants of Voltage-dependent Human Ether-a-Go-Go Related Gene (HERG) K+ Channel Block
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Docking of Peptide-T onto the D1 Domain of the CD4 Receptor
inferred← citeshttps://doi.org/10.1093/bib/bbac087openalex-snapshot
FitDock: protein–ligand docking by template fitting
inferred← citeshttps://doi.org/10.1093/bib/bbx030openalex-snapshot
Comprehensive assessment of flexible-ligand docking algorithms: current effectiveness and challenges
inferred← citeshttps://doi.org/10.1109/biotechno.2008.15openalex-snapshot
TVscreen: Trend Vector Virtual SCREENing of Large Commercial Compounds Collections
inferred← citeshttps://doi.org/10.1109/icsc.2013.86openalex-snapshot
Semantic Computing and Drug Discovery - A Preliminary Report
inferred← citeshttps://doi.org/10.1109/tcbb.2009.57openalex-snapshot
$F^2$Dock: Fast Fourier Protein-Protein Docking
inferred← citeshttps://doi.org/10.1109/tnb.2012.2198490openalex-snapshot
Comparative Analysis of Rac1 Binding Efficiency With Different Classes of Ligands: Morpholines, Flavonoids and Imidazoles
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2007.00571.xopenalex-snapshot
Signposts of Docking and Scoring in Drug Design
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00761.xopenalex-snapshot
AutoGrow: A Novel Algorithm for Protein Inhibitor Design
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Applying Computational Scoring Functions to Assess Biomolecular Interactions in Food Science: Applications to the Estrogen Receptors
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Selective Inhibition of Dog Hepatic CYP2B11 and CYP3A12
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