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ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics.

Abstract:

We present ElectroShape, a novel ligand-based virtual screening method, that combines shape and electrostatic information into a single, unified framework. Building on the ultra-fast shape recognition (USR) approach for fast non-superpositional shape-based virtual screening, it extends the method by representing partial charge information as a fourth dimension. It also incorporates the chiral shape recognition (CSR) method, which distinguishes enantiomers. It has been validated using release ...

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Publication status:
Published

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Publisher copy:
10.1007/s10822-010-9374-0

Authors


Armstrong, MS More by this author
Morris, GM More by this author
Moretti, L More by this author
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Journal:
Journal of computer-aided molecular design
Volume:
24
Issue:
9
Pages:
789-801
Publication date:
2010-09-05
DOI:
EISSN:
1573-4951
ISSN:
0920-654X
URN:
uuid:198febc9-5369-4618-8b01-98bf726f0f17
Source identifiers:
65272
Local pid:
pubs:65272

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