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A Novel Shape-Feature Based Approach to Virtual Library 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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Shape complementarity at protein–protein interfaces
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Crystallographic determination of the structures of human α‐thrombin complexed with BMS‐186282 and BMS‐189090
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Shape Complementarity at Protein/Protein Interfaces
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Knowledge-based scoring function to predict protein-ligand interactions
inferredcites →https://doi.org/10.1016/0968-0004(94)90033-7openalex-snapshot
Exploring molecular diversity with combinatorial shape libraries
inferredcites →https://doi.org/10.1021/ar00105a004openalex-snapshot
Hydrogen-bond geometry in organic crystals
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Chemical Function Queries for 3D Database Search
inferredcites →https://doi.org/10.1021/ci960108ropenalex-snapshot
Three-Dimensional Shape-Based Searching of Conformationally Flexible Compounds
inferredcites →https://doi.org/10.1021/ci960464+openalex-snapshot
“Shrink-Wrap” Surfaces: A New Method for Incorporating Shape into Pharmacophoric 3D Database Searching
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Molecular Recognition of Protein−Ligand Complexes: Applications to Drug Design
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Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
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/jm00161a004openalex-snapshot
Docking flexible ligands to macromolecular receptors by molecular shape
inferredcites →https://doi.org/10.1021/jm010494qopenalex-snapshot
Evaluation of a Novel Shape-Based Computational Filter for Lead Evolution: Application to Thrombin Inhibitors
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:1008066310669openalex-snapshot
DREAM++: Flexible docking program for virtual combinatorial libraries
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Statistical Learning Theory
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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In SilicoMethods for the Analysis of Metabolites and Drug Molecules
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Shape‐based virtual screening with volumetric aligned molecular shapes
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Active Site-Directed Pose Prediction Programs for Efficient Filtering of Molecules
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Combined chemical feature-based assessment and Bayesian model studies to identify potential inhibitors for Factor Xa
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SHEF: a vHTS geometrical filter using coefficients of spherical harmonic molecular surfaces
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Measuring CAMD technique performance: A virtual screening case study in the design of validation experiments
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Molecular shape and electrostatics in the encoding of relevant chemical information
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Feature-map vectors: a new class of informative descriptors for computational drug discovery
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Library Design: Ligand and Structure-Based Principles for Parallel and Combinatorial Libraries
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Benzopyrazine derivatives: A novel class of growth factor receptor bound protein 7 antagonists
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Successful shape-Based virtual screening: The discovery of a potent inhibitor of the type I TGFβ receptor kinase (TβRI)
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Geometric modeling applications in rational drug design: a survey
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Novel DOCK clique driven 3D similarity database search tools for molecule shape matching and beyond: Adding flexibility to the search for ligand kin
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Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods
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Fragment oriented molecular shapes
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The importance of discerning shape in molecular pharmacology
inferred← citeshttps://doi.org/10.1016/s1359-6446(04)02939-3openalex-snapshot
Novel technologies for virtual screening
inferred← citeshttps://doi.org/10.1021/ci025620topenalex-snapshot
Active Learning with Support Vector Machines in the Drug Discovery Process
inferred← citeshttps://doi.org/10.1021/ci0256384openalex-snapshot
A Novel Subshape Molecular Descriptor
inferred← citeshttps://doi.org/10.1021/ci034129eopenalex-snapshot
Using Ensembles to Classify Compounds for Drug Discovery
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Mapping Algorithms for Molecular Similarity Analysis and Ligand-Based Virtual Screening: Design of DynaMAD and Comparison with MAD and DMC
inferred← citeshttps://doi.org/10.1021/ci100062nopenalex-snapshot
Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments
inferred← citeshttps://doi.org/10.1021/ci2002704openalex-snapshot
Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring
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Comparing Neural-Network Scoring Functions and the State of the Art: Applications to Common Library Screening
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FieldChopper, A New Tool for Automatic Model Generation and Virtual Screening Based on Molecular Fields
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Prediction of HPLC Retention Index Using Artificial Neural Networks and IGroup E-State Indices
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Novel Method for Generating Structure-Based Pharmacophores Using Energetic Analysis
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Evaluation of a Novel Shape-Based Computational Filter for Lead Evolution: Application to Thrombin Inhibitors
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Shape Signatures: A New Approach to Computer-Aided Ligand- and Receptor-Based Drug Design
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Conformation Mining: An Algorithm for Finding Biologically Relevant Conformations
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Molecular similarity: a key technique in molecular informatics
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The Discovery of Novel Vascular Endothelial Growth Factor Receptor Tyrosine Kinases Inhibitors: Pharmacophore Modeling, Virtual Screening and Docking Studies
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Virtual Screening Meets Deep Learning
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Three-dimensional pharmacophore screening for fentanyl derivatives.
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In Silico Drug Discovery and Design
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Computational methods based on molecular shape
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Fingerprint Based Two-dimensional QSAR Studies on Pyrazolo Quinazolines as Cdk2 Inhibitors: A Rational Approach for the Design of Novel Anticancer Agents
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