Literature DB >> 22483841

Chemoinformatics: a view of the field and current trends in method development.

Martin Vogt1, Jürgen Bajorath.   

Abstract

The chemoinformatics field continues to evolve at the interface between computer science and chemistry. Chemical information and computational approaches in pharmaceutical research are major focal points of chemoinformatics. However, the boundaries of this discipline are rather fluid and the chemoinformatics spectrum is difficult to delineate. The field is in flux, which also provides opportunities for further developments. As a lead-in to the Chemoinformatics Symposium-in-Print, we present a brief view of this discipline (with a little anecdotal touch), highlight current trends in method development, and discuss a number of representative examples.
Copyright © 2012 Elsevier Ltd. All rights reserved.

Mesh:

Year:  2012        PMID: 22483841     DOI: 10.1016/j.bmc.2012.03.030

Source DB:  PubMed          Journal:  Bioorg Med Chem        ISSN: 0968-0896            Impact factor:   3.641


  12 in total

1.  An Efficient Algorithm to Count Tree-Like Graphs with a Given Number of Vertices and Self-Loops.

Authors:  Naveed Ahmed Azam; Aleksandar Shurbevski; Hiroshi Nagamochi
Journal:  Entropy (Basel)       Date:  2020-08-22       Impact factor: 2.524

Review 2.  The future of crystallography in drug discovery.

Authors:  Heping Zheng; Jing Hou; Matthew D Zimmerman; Alexander Wlodawer; Wladek Minor
Journal:  Expert Opin Drug Discov       Date:  2013-12-28       Impact factor: 6.098

3.  Systematic artifacts in support vector regression-based compound potency prediction revealed by statistical and activity landscape analysis.

Authors:  Jenny Balfer; Jürgen Bajorath
Journal:  PLoS One       Date:  2015-03-05       Impact factor: 3.240

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

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

5.  Open Drug Discovery Toolkit (ODDT): a new open-source player in the drug discovery field.

Authors:  Maciej Wójcikowski; Piotr Zielenkiewicz; Pawel Siedlecki
Journal:  J Cheminform       Date:  2015-06-22       Impact factor: 5.514

6.  Efficient iterative virtual screening with Apache Spark and conformal prediction.

Authors:  Laeeq Ahmed; Valentin Georgiev; Marco Capuccini; Salman Toor; Wesley Schaal; Erwin Laure; Ola Spjuth
Journal:  J Cheminform       Date:  2018-03-01       Impact factor: 5.514

7.  Support Vector Machine Classification and Regression Prioritize Different Structural Features for Binary Compound Activity and Potency Value Prediction.

Authors:  Raquel Rodríguez-Pérez; Martin Vogt; Jürgen Bajorath
Journal:  ACS Omega       Date:  2017-10-04

8.  PubChem chemical structure standardization.

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

9.  Repositioning the Chemical Information Science Gateway.

Authors:  Jürgen Bajorath
Journal:  F1000Res       Date:  2019-06-27

10.  Comparing structural and transcriptional drug networks reveals signatures of drug activity and toxicity in transcriptional responses.

Authors:  Francesco Napolitano; Sandra Pisonero-Vaquero; Francesco Sirci; Diego Carrella; Diego L Medina; Diego di Bernardo
Journal:  NPJ Syst Biol Appl       Date:  2017-08-25
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