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Enhancing Molecular Shape Comparison by Weighted Gaussian Functions
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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 fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape
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Ultrafast shape recognition to search compound databases for similar molecular shapes
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PAPER—Accelerating parallel evaluations of ROCS
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Variable selection and model validation of 2D and 3D molecular descriptors>
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Solvent accessible surface area and excluded volume in proteins
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Pharao: Pharmacophore alignment and optimization
inferredcites →https://doi.org/10.1021/ci00007a002openalex-snapshot
Utilization of Gaussian functions for the rapid evaluation of molecular similarity
inferredcites →https://doi.org/10.1021/ci00011a016openalex-snapshot
Rapid evaluation of shape similarity using Gaussian functions
inferredcites →https://doi.org/10.1021/ci200060sopenalex-snapshot
SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 1. Method and Assessment of Virtual Screening
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Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring
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ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential
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How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information
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Three-Dimensional Shape-Based Searching of Conformationally Flexible Compounds
inferredcites →https://doi.org/10.1021/j100011a016openalex-snapshot
A Gaussian Description of Molecular Shape
inferredcites →https://doi.org/10.1021/jm00061a014openalex-snapshot
Molecular shape comparison of angiotensin II receptor antagonists
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/jm0603365openalex-snapshot
Comparison of Shape-Matching and Docking as Virtual Screening Tools
inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1021/jm200139jopenalex-snapshot
SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 2. Prospective Case Study in the Discovery of Diverse p90 Ribosomal S6 Protein Kinase 2 Inhibitors To Suppress Cell Migration
inferredcites →https://doi.org/10.1021/jm8001058openalex-snapshot
Assessment of Scaffold Hopping Efficiency by Use of Molecular Interaction Fingerprints
inferredcites →https://doi.org/10.1021/jm900818sopenalex-snapshot
Molecular Shape and Medicinal Chemistry: A Perspective
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Consistent van der Waals Radii for the Whole Main Group
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A Gaussian Description of Molecular Shape
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Comparison of angiotensin II receptor antagonists
inferredcites →https://doi.org/10.1080/00268978700102951openalex-snapshot
Exact calculation of the volume and surface area of fused hard-sphere molecules with unequal atomic radii
inferredcites →https://doi.org/10.1093/bioinformatics/bti337openalex-snapshot
Real spherical harmonic expansion coefficients as 3D shape descriptors for protein binding pocket and ligand comparisons
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Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system
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Shapes of Things: Computer Modeling of Molecular Shape in Drug Discovery
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