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Alpha Shapes Applied to Molecular Shape Characterization Exhibit Novel Properties Compared to Established Shape Descriptors

https://doi.org/10.1021/ci900190z
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Outgoing claims: the papers this work cites, builds on, or argues with.

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A Surface Reconstruction Algorithm Using Weighted Alpha Shapes
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The CGAL kernel: A basis for geometric computation
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The conformal alpha shape filtration
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Geometric filtering of pairwise atomic interactions applied to the design of efficient statistical potentials
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Modeling Shape and Topology of Low-Resolution Density Maps of Biological Macromolecules
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Edge co-occurrence in natural images predicts contour grouping performance
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Utilization of Gaussian functions for the rapid evaluation of molecular similarity
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Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs
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Molecular Shape Diversity of Combinatorial Libraries: A Prerequisite for Broad Bioactivity
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Small Molecule Shape-Fingerprints
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General Melting Point Prediction Based on a Diverse Compound Data Set and Artificial Neural Networks
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Molecular Field Extrema as Descriptors of Biological Activity: Definition and Validation
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How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space
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Characterization of Activity Landscapes Using 2D and 3D Similarity Methods: Consensus Activity Cliffs
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Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks
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Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
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Mapping Property Distributions of Molecular Surfaces: Algorithm and Evaluation of a Novel 3D Quantitative Structure−Activity Relationship Technique
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Molecular Surface Point Environments for Virtual Screening and the Elucidation of Binding Patterns (MOLPRINT 3D)
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The Earth Mover's Distance as a Metric for Image Retrieval
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Novel software tools for chemical diversity
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Molecular similarity: a key technique in molecular informatics
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A NEW MEASURE OF RANK CORRELATION
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Measuring proteins and voids in proteins
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An Efficient Earth Mover's Distance Algorithm for Robust Histogram Comparison
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Introducing alpha shapes for the analysis of path integral Monte Carlo results
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Surface Reconstruction Using Alpha Shapes
inferredcites →https://doi.org/10.1117/12.539219openalex-snapshot
Alpha-shapes for visualizing irregular-shaped class clusters in 3D feature space for classification of remotely sensed imagery
inferredcites →https://doi.org/10.1145/174462.156635openalex-snapshot
Three-dimensional alpha shapes
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Fast 3D shape screening of large chemical databases through alignment-recycling
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Chemogenomic Data Analysis: Prediction of Small-Molecule Targets and the Advent of Biological Fingerprints
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THE COMPARISON OF DENDROGRAMS BY OBJECTIVE METHODS
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Surface reconstruction with anisotropic density-scaled alpha shapes
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Introducing alpha shapes for the analysis of path integral Monte Carlo results

What points at this work

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

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MEASURING THE SHAPES OF MACROMOLECULES – AND WHY IT MATTERS
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