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Supervised Consensus Scoring for Docking and Virtual Screening
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
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Flexible docking using tabu search and an empirical estimate of binding affinity
inferredcites →https://doi.org/10.1002/jcc.20141openalex-snapshot
Evaluation of library ranking efficacy in virtual screening
inferredcites →https://doi.org/10.1002/jcc.540150503openalex-snapshot
ICM—A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation
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Comparative evaluation of eight docking tools for docking and virtual screening accuracy
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Funnels, pathways, and the energy landscape of protein folding: A synthesis
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A Fast Flexible Docking Method using an Incremental Construction Algorithm
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Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
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Knowledge-based scoring function to predict protein-ligand interactions
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The Elements of Statistical Learning
inferredcites →https://doi.org/10.1016/0022-2836(82)90153-xopenalex-snapshot
A geometric approach to macromolecule-ligand interactions
inferredcites →https://doi.org/10.1016/s1074-5521(96)90093-9openalex-snapshot
Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites
inferredcites →https://doi.org/10.1016/s1093-3263(01)00125-5openalex-snapshot
Consensus scoring for ligand/protein interactions
inferredcites →https://doi.org/10.1021/ci034289qopenalex-snapshot
Virtual Screening Using Protein−Ligand Docking: Avoiding Artificial Enrichment
inferredcites →https://doi.org/10.1021/ci049970mopenalex-snapshot
Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations
inferredcites →https://doi.org/10.1021/ja960751uopenalex-snapshot
SMoG: de Novo Design Method Based on Simple, Fast, and Accurate Free Energy Estimates. 1. Methodology and Supporting Evidence
inferredcites →https://doi.org/10.1021/jm0003992openalex-snapshot
Detailed Analysis of Scoring Functions for Virtual Screening
inferredcites →https://doi.org/10.1021/jm001044lopenalex-snapshot
Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
inferredcites →https://doi.org/10.1021/jm011112jopenalex-snapshot
Successful Virtual Screening for Novel Inhibitors of Human Carbonic Anhydrase: Strategy and Experimental Confirmation
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/jm050362nopenalex-snapshot
A Critical Assessment of Docking Programs and Scoring Functions
inferredcites →https://doi.org/10.1021/jm990352kopenalex-snapshot
Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins
inferredcites →https://doi.org/10.1021/jm990408aopenalex-snapshot
Successful Virtual Screening of a Chemical Database for Farnesyltransferase Inhibitor Leads
inferredcites →https://doi.org/10.1023/a:1007907728892openalex-snapshot
QXP: Powerful, rapid computer algorithms for structure-based drug design
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:1023866311551openalex-snapshot
Distilling the essential features of a protein surface for improving protein-ligand docking, scoring, and virtual screening
inferredcites →https://doi.org/10.1073/pnas.181147798openalex-snapshot
Protein docking along smooth association pathways
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Docking, Scoring, and Virtual Screening in Drug Discovery
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Prospects of Modulating Protein–Protein Interactions
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Towards Effective Consensus Scoring in Structure-Based Virtual Screening
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Structure-based virtual screening, molecular docking and dynamics studies of natural product and classical inhibitors against human dihydrofolate reductase
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Practical Considerations in Virtual Screening and Molecular Docking
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Advances in structure-based virtual screening for drug discovery
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Application of artificial intelligence for drug discovery
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Computational methods on food contact chemicals: Big data and in silico screening on nuclear receptors family
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Toward a generalized computational workflow for exploiting transient pockets as new targets for small molecule stabilizers: Application to the homogentisate 1,2-dioxygenase mutants at the base of rare disease Alkaptonuria
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Towards improving compound selection in structure-based virtual screening
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Machine-learning approaches in drug discovery: methods and applications
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Protein–ligand docking guided by ligand pharmacophore-mapping experiment by NMR
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PLHINT: A knowledge-driven computational approach based on the intermolecular H bond interactions at the protein-ligand interface from docking solutions
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Targeting shikimate pathway: In silico analysis of phosphoenolpyruvate derivatives as inhibitors of EPSP synthase and DAHP synthase
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The electronic density obtained from a QTAIM analysis used as molecular descriptor. A study performed in a new series of DHFR inhibitors
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A synergism of in silico and statistical approaches to discover new potential endocrine disruptor mycotoxins
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Discovery of Biphenyl–Sulfonamides as Novel β-N-Acetyl- d -Hexosaminidase Inhibitors via Structure-Based Virtual Screening
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Application of Shape Similarity in Pose Selection and Virtual Screening in CSARdock2014 Exercise
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CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring
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Classification of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifiers
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Ligand Identification Scoring Algorithm (LISA)
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PLS-DA - Docking Optimized Combined Energetic Terms (PLSDA-DOCET) Protocol: A Brief Evaluation
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Cheminformatics Meets Molecular Mechanics: A Combined Application of Knowledge-Based Pose Scoring and Physical Force Field-Based Hit Scoring Functions Improves the Accuracy of Structure-Based Virtual Screening
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ALiBERO: Evolving a Team of Complementary Pocket Conformations Rather than a Single Leader
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Integrating Ligand-Based and Protein-Centric Virtual Screening of Kinase Inhibitors Using Ensembles of Multiple Protein Kinase Genes and Conformations
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Boosting Virtual Screening Enrichments with Data Fusion: Coalescing Hits from Two-Dimensional Fingerprints, Shape, and Docking
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Molecular Modeling Study of Dihydrofolate Reductase Inhibitors. Molecular Dynamics Simulations, Quantum Mechanical Calculations, and Experimental Corroboration
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Development and Evaluation of an Integrated Virtual Screening Strategy by Combining Molecular Docking and Pharmacophore Searching Based on Multiple Protein Structures
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Improvement of Virtual Screening Results by Docking Data Feature Analysis
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Structure-Based Predictions of Activity Cliffs
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Validation Studies of the Site-Directed Docking Program LibDock
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Bootstrap-Based Consensus Scoring Method for Protein–Ligand Docking
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AutoShim: Empirically Corrected Scoring Functions for Quantitative Docking with a Crystal Structure and IC50 Training Data
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Structure-Based Virtual Screening with Supervised Consensus Scoring: Evaluation of Pose Prediction and Enrichment Factors
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Molecular Docking of Intercalators and Groove-Binders to Nucleic Acids Using Autodock and Surflex
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Evaluation of Different Virtual Screening Programs for Docking in a Charged Binding Pocket
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Recipes for the Selection of Experimental Protein Conformations for Virtual Screening
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Small molecule Plasmodium FKBP35 inhibitor as a potential antimalaria agent
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Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions
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Best Practices in Docking and Activity Prediction
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Advances and challenges in drug repurposing in precision therapeutics of colorectal cancer
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