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Literature DB >> 19801197

Molecular similarity including chirality.

M Stuart Armstrong¹, Garrett M Morris, Paul W Finn, Raman Sharma, W Graham Richards.

Abstract

This paper presents CSR, or Chiral Shape Recognition, a novel method to compute molecular similarity that builds on the Ultra-fast Shape Recognition (USR) method, but distinguishes enantiomers. It has great potential for generalisation, and was tested on the DUD dataset, where it was found a significant improvement in enrichment over USR having screened and ranked the top 0.25 %, 0.5 % and 1% of the database.

Mesh：

Year: 2009 PMID： 19801197 DOI： 10.1016/j.jmgm.2009.09.002

Source DB: PubMed Journal: J Mol Graph Model ISSN： 1093-3263 Impact factor: 2.518

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Cited

8 in total

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

Authors: M Stuart Armstrong; Garrett M Morris; Paul W Finn; Raman Sharma; Loris Moretti; Richard I Cooper; W Graham Richards
Journal: J Comput Aided Mol Des Date: 2010-07-08 Impact factor: 3.686

2. Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension.

Authors: M Stuart Armstrong; Paul W Finn; Garrett M Morris; W Graham Richards
Journal: J Comput Aided Mol Des Date: 2011-08-06 Impact factor: 3.686

Molecular similarity including chirality.

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

2. Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension.

3. Identification of novel drugs to target dormant micrometastases.

4. A Bayesian Target Predictor Method based on Molecular Pairing Energies estimation.

Review 5. Advances in the Development of Shape Similarity Methods and Their Application in Drug Discovery.

6. USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints.

7. Exploration of piperidinols as potential antitubercular agents.

8. Applying Machine Learning to Ultrafast Shape Recognition in Ligand-Based Virtual Screening.