Alpha Shapes Applied to Molecular Shape Characterization Exhibit Novel Properties Compared to Established Shape Descriptors-Reference-Cited by-同舟云学术

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

Published:2009-09-23 Issue:10 Volume:49 Page:2231-2241
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Wilson J. Anthony¹,Bender Andreas¹,Kaya Taner¹,Clemons Paul A.¹

Affiliation:

1. Chemical Biology Program, Broad Institute of Harvard and MIT, 7 Cambridge Center, Cambridge, Massachusetts 02142, and Leiden/Amsterdam Center for Drug Research, Pharma-IT Platform & Division of Medicinal Chemistry, Boelelaan 1083A, 1081 HV Amsterdam

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ci900190z

Reference54 articles.

1. The importance of discerning shape in molecular pharmacology

2. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs

3. General Melting Point Prediction Based on a Diverse Compound Data Set and Artificial Neural Networks

4. Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors

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

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