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Improving Quantitative Structure−Activity Relationships through Multiobjective Optimization
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Desirability‐based multiobjective optimization for global QSAR studies: Application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles
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Improved protein–ligand docking using GOLD
inferredcites →https://doi.org/10.1002/qsar.19930120103openalex-snapshot
Generating Optimal Linear PLS Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D‐QSAR Problems
inferredcites →https://doi.org/10.1002/qsar.200390007openalex-snapshot
The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models
inferredcites →https://doi.org/10.1002/qsar.200960029openalex-snapshot
Investigating Enzyme Selectivity and Hit Enrichment by Automatically Interfacing Ligand‐ and Structure‐Based Molecular Design
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
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Evaluation of reactant-based and product-based approaches to the design of combinatorial libraries
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Incorporating partial matches within multiobjective pharmacophore identification
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A knowledge-based approach to generating diverse but energetically representative ensembles of ligand conformers
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Similarity-based virtual screening using 2D fingerprints
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Some recent developments in PLS modeling
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Simulated molecular evolution in a full combinatorial library
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Some recent developments
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Partially Unified Multiple Property Recursive Partitioning (PUMP-RP): A New Method for Predicting and Understanding Drug Selectivity
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QSAR and QSPR Studies of a Highly Structured Physicochemical Domain
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Generating Conformer Ensembles Using a Multiobjective Genetic Algorithm
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Screening of Matrix Metalloproteinases Available from the Protein Data Bank: Insights into Biological Functions, Domain Organization, and Zinc Binding Groups
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Fragment-Based de Novo Ligand Design by Multiobjective Evolutionary Optimization
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An Integrated Approach to Ligand- and Structure-Based Drug Design: Development and Application to a Series of Serine Protease Inhibitors
inferredcites →https://doi.org/10.1021/ci800051hopenalex-snapshot
Evolving Interpretable Structure−Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple Models
inferredcites →https://doi.org/10.1021/jm00145a002openalex-snapshot
A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
inferredcites →https://doi.org/10.1021/jm020919oopenalex-snapshot
Multiobjective Optimization in Quantitative Structure−Activity Relationships: Deriving Accurate and Interpretable QSARs
inferredcites →https://doi.org/10.1021/jm060350hopenalex-snapshot
Comparative Binding Energy Analysis Considering Multiple Receptors: A Step toward 3D-QSAR Models for Multiple Targets
inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1021/jm9608016openalex-snapshot
Smart Region Definition: A New Way To Improve the Predictive Ability and Interpretability of Three-Dimensional Quantitative Structure−Activity Relationships
inferredcites →https://doi.org/10.1021/jm981062ropenalex-snapshot
Three-Dimensional Quantitative Structure−Activity Relationship Analyses Using Comparative Molecular Field Analysis and Comparative Molecular Similarity Indices Analysis To Elucidate Selectivity Differences of Inhibitors Binding to Trypsin, Thrombin, and Factor Xa
inferredcites →https://doi.org/10.1023/a:1008797526431openalex-snapshot
Evaluation of reactant-based and product-based approaches to the design of combinatorial libraries
inferredcites →https://doi.org/10.1038/nrd1549openalex-snapshot
Docking and scoring in virtual screening for drug discovery: methods and applications
inferredcites →https://doi.org/10.5281/zenodo.2555798openalex-snapshot
Molecular Optimization Using Computational Multi-Objective Methods
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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On Exploring Structure–Activity Relationships
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SAR and QSAR modeling of a large collection of LD50 rat acute oral toxicity data
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Desirability-Based Multi-Objective QSAR in Drug Discovery
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QSAR based on hybrid optimal descriptors as a tool to predict antibacterial activity against Staphylococcus aureus
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Studies on the antiplatelet and antithrombotic profile of anti-inflammatory coumarin derivatives
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Computer-Aided Design of Antimicrobial Peptides: Are We Generating Effective Drug Candidates?
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Strategies of Virtual Screening in Medicinal Chemistry
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The Position of ADME Predictions in Multi-Objective QSAR
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