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An Extensive and Diverse Set of Molecular Overlays for the Validation of Pharmacophore Programs
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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A genetic algorithm for flexible molecular overlay and pharmacophore elucidation
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A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists
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GALAHAD: 1. Pharmacophore identification by hypermolecular alignment of ligands in 3D
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PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results
inferredcites →https://doi.org/10.1007/s10822-007-9133-zopenalex-snapshot
Epik: a software program for pK a prediction and protonation state generation for drug-like molecules
inferredcites →https://doi.org/10.1007/s10822-009-9264-5openalex-snapshot
Design of compound libraries for fragment screening
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Development and validation of an improved algorithm for overlaying flexible molecules
inferredcites →https://doi.org/10.1016/j.drudis.2010.03.013openalex-snapshot
Pharmacophore modeling and applications in drug discovery: challenges and recent advances
inferredcites →https://doi.org/10.1016/s0022-2836(02)01408-0openalex-snapshot
Relibase: Design and Development of a Database for Comprehensive Analysis of Protein–Ligand Interactions
inferredcites →https://doi.org/10.1016/s0169-409x(00)00129-0openalex-snapshot
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
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Bromodomains as therapeutic targets
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Structural Basis of Compound Recognition by Adenosine Deaminase
inferredcites →https://doi.org/10.1021/ci0503107openalex-snapshot
FLAME: A Program to Flexibly Align Molecules
inferredcites →https://doi.org/10.1021/ci060134hopenalex-snapshot
Geometric Accuracy of Three-Dimensional Molecular Overlays
inferredcites →https://doi.org/10.1021/ci100194kopenalex-snapshot
GAPE: An Improved Genetic Algorithm for Pharmacophore Elucidation
inferredcites →https://doi.org/10.1021/ci3000369openalex-snapshot
MARS: Computing Three-Dimensional Alignments for Multiple Ligands Using Pairwise Similarities
inferredcites →https://doi.org/10.1021/ci300153dopenalex-snapshot
GRID-Based Three-Dimensional Pharmacophores I: FLAPpharm, a Novel Approach for Pharmacophore Elucidation
inferredcites →https://doi.org/10.1021/ci300154nopenalex-snapshot
GRID-Based Three-Dimensional Pharmacophores II: PharmBench, a Benchmark Data Set for Evaluating Pharmacophore Elucidation Methods
inferredcites →https://doi.org/10.1021/ci8002254openalex-snapshot
Protein−Ligand Docking against Non-Native Protein Conformers
inferredcites →https://doi.org/10.1021/ci950273ropenalex-snapshot
Identification of Common Functional Configurations Among Molecules
inferredcites →https://doi.org/10.1021/jm040163oopenalex-snapshot
A Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein−Protein Interaction
inferredcites →https://doi.org/10.1021/jm061277yopenalex-snapshot
Diverse, High-Quality Test Set for the Validation of Protein−Ligand Docking Performance
inferredcites →https://doi.org/10.1021/jm900817uopenalex-snapshot
Three-Dimensional Pharmacophore Methods in Drug Discovery
inferredcites →https://doi.org/10.1023/a:1008194019144openalex-snapshot
Computational methods for the structural alignment of molecules
inferredcites →https://doi.org/10.1023/a:1021954728347openalex-snapshot
A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP
inferredcites →https://doi.org/10.1093/bib/3.3.265openalex-snapshot
PROSITE: A documented database using patterns and profiles as motif descriptors
inferredcites →https://doi.org/10.1093/nar/gkh131openalex-snapshot
UniProt: the Universal Protein knowledgebase
inferredcites →https://doi.org/10.1111/j.1747-0285.2006.00384.xopenalex-snapshot
PHASE: A Novel Approach to Pharmacophore Modeling and 3D Database Searching
inferredcites →https://doi.org/10.2174/156802610790232260openalex-snapshot
3D-QSAR in Drug Design - A Review
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Applications of Chemoinformatics in Drug Discovery
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Bioisosteric Replacements Extracted from High‐Quality Structures in the Protein Databank
inferred← citeshttps://doi.org/10.1002/minf.202000081openalex-snapshot
sensaas : Shape‐based Alignment by Registration of Colored Point‐based Surfaces
inferred← citeshttps://doi.org/10.1002/wcms.1640openalex-snapshot
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods
inferred← citeshttps://doi.org/10.1007/7653_2015_46openalex-snapshot
Pharmacophore Modeling: Methods and Applications
inferred← citeshttps://doi.org/10.1007/s10822-014-9813-4openalex-snapshot
Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling
inferred← citeshttps://doi.org/10.1007/s10822-017-0023-8openalex-snapshot
MolAlign: an algorithm for aligning multiple small molecules
inferred← citeshttps://doi.org/10.1007/s10822-024-00581-1openalex-snapshot
Combining crystallographic and binding affinity data towards a novel dataset of small molecule overlays
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12346-7openalex-snapshot
2/3D Pharmacophore Definitions and Their Application
inferred← citeshttps://doi.org/10.1016/b978-0-443-29808-0.00005-4openalex-snapshot
2/3D Pharmacophore definitions and their application
inferred← citeshttps://doi.org/10.1016/j.bioorg.2019.103462openalex-snapshot
Prospective computational design and in vitro bio-analytical tests of new chemical entities as potential selective CYP17A1 lyase inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2026.119041openalex-snapshot
SENSAAS-Bioisostere: A computational method for 3D shape-guided bioisosteric replacements and scaffold-hopping
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00567openalex-snapshot
IRA: A Shape Matching Approach for Recognition and Comparison of Generic Atomic Patterns
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00866openalex-snapshot
Validation of a Field-Based Ligand Screener Using a Novel Benchmarking Data Set for Assessing 3D-Based Virtual Screening Methods
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00618openalex-snapshot
ReFlex3D: Refined Flexible Alignment of Molecules Using Shape and Electrostatics
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00216openalex-snapshot
Development and Validation of Molecular Overlays Derived from Three-Dimensional Hydrophobic Similarity with PharmScreen
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00757openalex-snapshot
Conservation and Relevance of Pharmacophore Point Types
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00020openalex-snapshot
BCL::MolAlign: Three-Dimensional Small Molecule Alignment for Pharmacophore Mapping
inferred← citeshttps://doi.org/10.1021/ci500509yopenalex-snapshot
Assessment of a Cambridge Structural Database-Driven Overlay Program
inferred← citeshttps://doi.org/10.1021/ci500618uopenalex-snapshot
PENG: A Neural Gas-Based Approach for Pharmacophore Elucidation. Method Design, Validation, and Virtual Screening for Novel Ligands of LTA4H
inferred← citeshttps://doi.org/10.1093/bioinformatics/btae105openalex-snapshot
SENSAAS-Flex: a joint optimization approach for aligning 3D shapes and exploring the molecular conformation space
inferred← citeshttps://doi.org/10.1107/s2053273319011628openalex-snapshot
A universal algorithm for finding the shortest distance between systems of points
inferred← citeshttps://doi.org/10.2174/1568026619666190816101948openalex-snapshot
Virtual Screening Techniques in Drug Discovery: Review and Recent Applications
inferred← citeshttps://doi.org/10.4155/fmc-2018-0435openalex-snapshot
Lipophilicity in Drug Design: An Overview of Lipophilicity Descriptors in 3D-QSAR Studies
inferred← citeshttps://doi.org/10.51415/10321/1751openalex-snapshot
Computational and micro-analytical techniques to study the in vitro and in silico models of novel therapeutic drugs
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