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Flexophore, a New Versatile 3D Pharmacophore Descriptor That Considers Molecular Flexibility

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Knowledge-based scoring function to predict protein-ligand interactions

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Three-Dimensional Pharmacophoric Pattern Searching

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A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists

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ALADDIN: An integrated tool for computer-assisted molecular design and pharmacophore recognition from geometric, steric, and substructure searching of three-dimensional molecular structures

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Pharmacophoric pattern matching in files of three-dimensional chemical structures: use of bounded distance matrices for the representation and searching of conformationally flexible molecules

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Identification of maximal common substructures in structure/activity studies

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Molecular mechanics parameters

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Molecular fields in quantitative structure–permeation relationships: the VolSurf approach

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Why do we need so many chemical similarity search methods?

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Diverse Viewpoints on Computational Aspects of Molecular Diversity

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Chemical Function Queries for 3D Database Search

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Atom pairs as molecular features in structure-activity studies: definition and applications

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3DSEARCH: a system for three-dimensional substructure searching

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GPCR-Tailored Pharmacophore Pattern Recognition of Small Molecular Ligands

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Conformational Sampling by Self-Organization

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Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures

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4D-Fingerprints, Universal QSAR and QSPR Descriptors

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Molecular Field Extrema as Descriptors of Biological Activity: Definition and Validation

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Toxicity-Indicating Structural Patterns

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Conformational Sampling of Bioactive Molecules: A Comparative Study

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Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection

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Chemical Similarity Using Geometric Atom Pair Descriptors

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The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding

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Chemical Similarity Searching

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Pharmacophore Fingerprinting. 1. Application to QSAR and Focused Library Design

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Comparing 3D Pharmacophore Triplets and 2D Fingerprints for Selecting Diverse Compound Subsets

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An Alignment-Independent Versatile Structure Descriptor for QSAR and QSPR Based on the Distribution of Molecular Features

inferredcites →https://doi.org/10.1021/ci990263gopenalex-snapshot

Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors

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Toward General Methods of Targeted Library Design: Topomer Shape Similarity Searching with Diverse Structures as Queries

inferredcites →https://doi.org/10.1021/jm0003992openalex-snapshot

Detailed Analysis of Scoring Functions for Virtual Screening

inferredcites →https://doi.org/10.1021/jm000941mopenalex-snapshot

GRid-INdependent Descriptors (GRIND): A Novel Class of Alignment-Independent Three-Dimensional Molecular Descriptors

inferredcites →https://doi.org/10.1021/jm00113a009openalex-snapshot

Comparison of azabicyclic esters and oxadiazoles as ligands for the muscarinic receptor

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A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

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Measuring Molecular Similarity and Diversity: Total Pharmacophore Diversity

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5D-QSAR: The Key for Simulating Induced Fit?

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Development of New Hydrogen-Bond Descriptors and Their Application to Comparative Molecular Field Analyses

inferredcites →https://doi.org/10.1021/jm020155copenalex-snapshot

Do Structurally Similar Molecules Have Similar Biological Activity?

inferredcites →https://doi.org/10.1021/jm021077wopenalex-snapshot

Mapping Property Distributions of Molecular Surfaces: Algorithm and Evaluation of a Novel 3D Quantitative Structure−Activity Relationship Technique

inferredcites →https://doi.org/10.1021/jm049611iopenalex-snapshot

Molecular Surface Point Environments for Virtual Screening and the Elucidation of Binding Patterns (MOLPRINT 3D)

inferredcites →https://doi.org/10.1021/jm049654zopenalex-snapshot

A 3D Similarity Method for Scaffold Hopping from Known Drugs or Natural Ligands to New Chemotypes

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Scaffold Hopping through Virtual Screening Using 2D and 3D Similarity Descriptors: Ranking, Voting, and Consensus Scoring

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Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors

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The View from Inside the Receptor

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New 4-Point Pharmacophore Method for Molecular Similarity and Diversity Applications: Overview of the Method and Applications, Including a Novel Approach to the Design of Combinatorial Libraries Containing Privileged Substructures

inferredcites →https://doi.org/10.1023/a:1007934413448openalex-snapshot

IsoStar: A library of information about nonbonded interactions

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Maximum common subgraph isomorphism algorithms for the matching of chemical structures

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Molecular similarity: a key technique in molecular informatics

inferredcites →https://doi.org/10.1093/nar/28.1.235openalex-snapshot

The Protein Data Bank

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Characterising Non-Covalent Interactions With The Cambridge Structural Database

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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ChemInform Abstract: Flexophore, a New Versatile 3D Pharmacophore Descriptor that Considers Molecular Flexibility.

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