Literature DB >> 10419846

Chemoinformatics--a new name for an old problem?

M Hann1, R Green.   

Abstract

Library chemistry and high-throughput screening require greater use of chemoinformatics to increase their effectiveness. Recent advances in chemoinformatics include new molecular descriptors and pharmacophore techniques, statistical tools and their applications. Visualisation methods and hardware development are also opening new opportunities. The advent of a chemically aware web language and cross-platform working is ensuring that chemoinformatics methods are becoming available to all chemists in a more appropriate manner. Much time will continue to be wasted with incompatible file types without internationally agreed standards.

Mesh:

Year:  1999        PMID: 10419846     DOI: 10.1016/S1367-5931(99)80057-X

Source DB:  PubMed          Journal:  Curr Opin Chem Biol        ISSN: 1367-5931            Impact factor:   8.822


  9 in total

1.  Descriptor collision and confusion: toward the design of descriptors to mask chemical structures.

Authors:  Cristian Bologa; Tharun Kumar Allu; Marius Olah; Michael A Kappler; Tudor I Oprea
Journal:  J Comput Aided Mol Des       Date:  2005-12-02       Impact factor: 3.686

2.  Towards interoperable and reproducible QSAR analyses: Exchange of datasets.

Authors:  Ola Spjuth; Egon L Willighagen; Rajarshi Guha; Martin Eklund; Jarl Es Wikberg
Journal:  J Cheminform       Date:  2010-06-30       Impact factor: 5.514

3.  Software platform virtualization in chemistry research and university teaching.

Authors:  Tobias Kind; Tim Leamy; Julie A Leary; Oliver Fiehn
Journal:  J Cheminform       Date:  2009-11-16       Impact factor: 5.514

4.  Entering new publication territory in chemoinformatics and chemical information science.

Authors:  Jürgen Bajorath
Journal:  F1000Res       Date:  2015-02-04

5.  Rubabel: wrapping open Babel with Ruby.

Authors:  Rob Smith; Ryan Williamson; Dan Ventura; John T Prince
Journal:  J Cheminform       Date:  2013-07-24       Impact factor: 5.514

6.  PubChem chemical structure standardization.

Authors:  Volker D Hähnke; Sunghwan Kim; Evan E Bolton
Journal:  J Cheminform       Date:  2018-08-10       Impact factor: 5.514

Review 7.  Data-Driven Materials Science: Status, Challenges, and Perspectives.

Authors:  Lauri Himanen; Amber Geurts; Adam Stuart Foster; Patrick Rinke
Journal:  Adv Sci (Weinh)       Date:  2019-09-01       Impact factor: 16.806

8.  Prediction of structural stability of short beta-hairpin peptides by molecular dynamics and knowledge-based potentials.

Authors:  Karin Noy; Nir Kalisman; Chen Keasar
Journal:  BMC Struct Biol       Date:  2008-05-29

9.  The Literature of Chemoinformatics: 1978-2018.

Authors:  Peter Willett
Journal:  Int J Mol Sci       Date:  2020-08-04       Impact factor: 5.923

  9 in total

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