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Virtual Screening for R-Groups, including Predicted pIC50 Contributions, within Large Structural Databases, Using Topomer CoMFA
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/qsar.19880070105openalex-snapshot
Crossvalidation, Bootstrapping, and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies
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AllChem: generating and searching 1020 synthetically accessible structures
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Pushing the boundaries of 3D-QSAR
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Bias, reporting, and sharing: computational evaluations of docking methods
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A ligand’s-eye view of protein binding
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Quantitative Series Enrichment Analysis (QSEA): a novel procedure for 3D-QSAR analysis
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An introduction to ROC analysis
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dbtop: Topomer similarity searching of conventional structure databases
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ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
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CoMFA 3D-QSAR Analysis of HIV-1 RT Nonnucleoside Inhibitors, TIBO Derivatives Based on Docking Conformation and Alignment
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Topomers: A Validated Protocol for Their Self-Consistent Generation
inferredcites →https://doi.org/10.1021/ci060117sopenalex-snapshot
On Outliers and Activity CliffsWhy QSAR Often Disappoints
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Use of 3D QSAR Models for Database Screening: A Feasibility Study
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The Trouble with QSAR (or How I Learned To Stop Worrying and Embrace Fallacy)
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Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
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Toward General Methods of Targeted Library Design: Topomer Shape Similarity Searching with Diverse Structures as Queries
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Chance factors in studies of quantitative structure-activity relationships
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Model building in structure-activity relations. Reexamination of adrenergic blocking activity of .beta.-halo-.beta.-arylalkylamines
inferredcites →https://doi.org/10.1021/jm020194oopenalex-snapshot
Topomer CoMFA: A Design Methodology for Rapid Lead Optimization
inferredcites →https://doi.org/10.1021/jm049501bopenalex-snapshot
“Lead Hopping”. Validation of Topomer Similarity as a Superior Predictor of Similar Biological Activities
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Modeling the Ligand−Receptor Interaction for a Series of Inhibitors of the Capsid Protein of Enterovirus 71 Using Several Three-Dimensional Quantitative Structure−Activity Relationship Techniques
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Structural Insights into Monoamine Oxidase Inhibitory Potency and Selectivity of 7-Substituted Coumarins from Ligand- and Target-Based Approaches
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A Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) of Anthranilamide Derivatives That Are Multidrug Resistance Modulators
inferredcites →https://doi.org/10.1021/jm060534wopenalex-snapshot
Three-Dimensional Quantitative Structure−Activity Relationships of ATP-Sensitive Potassium (KATP) Channel Openers Belonging to the 3-Alkylamino-4H-1,2,4-benzo- and 3-Alkylamino-4H-1,2,4-pyridothiadiazine 1,1-Dioxide Families
inferredcites →https://doi.org/10.1021/jm0610705openalex-snapshot
The Application of 3D-QSAR Studies for Novel Cannabinoid Ligands Substituted at the C1‘ Position of the Alkyl Side Chain on the Structural Requirements for Binding to Cannabinoid Receptors CB1 and CB2
inferredcites →https://doi.org/10.1021/jm960290nopenalex-snapshot
Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
inferredcites →https://doi.org/10.1021/jm960291fopenalex-snapshot
Bioisosterism as a Molecular Diversity Descriptor: Steric Fields of Single “Topomeric” Conformers
inferredcites →https://doi.org/10.1021/jm970732aopenalex-snapshot
Three-Dimensional Quantitative Similarity−Activity Relationships (3D QSiAR) from SEAL Similarity Matrices
inferredcites →https://doi.org/10.1021/jm990159qopenalex-snapshot
Prospective Identification of Biologically Active Structures by Topomer Shape Similarity Searching
inferredcites →https://doi.org/10.1023/a:1008194019144openalex-snapshot
Computational methods for the structural alignment of molecules
inferredcites →https://doi.org/10.1023/b:jcam.0000021831.47952.a7openalex-snapshot
A structure-activity relationship study of catechol-O-methyltransferase inhibitors combining molecular docking and 3D QSAR methods
inferredcites →https://doi.org/10.1038/nrd1799openalex-snapshot
Computer-based de novo design of drug-like molecules
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Coping with Combinatorial Space in Molecular Design
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ChemInform Abstract: Virtual Screening for R‐Groups, Including Predicted pIC50 Contributions, within Large Structural Databases, Using Topomer CoMFA.
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Methods for Combinatorial and Parallel Library Design
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R-group template CoMFA combines benefits of “ad hoc” and topomer alignments using 3D-QSAR for lead optimization
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QSAR analysis of 3-pyrimidin-4-yl-oxazolidin-2-one derivatives isocitrate dehydrogenase inhibitors using Topomer CoMFA and HQSAR methods
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