Literature DB >> 17511441

Recent advances in chemoinformatics.

Dimitris K Agrafiotis1, Deepak Bandyopadhyay, Jörg K Wegner, Herman van Vlijmen.   

Abstract

Chemoinformatics is a large scientific discipline that deals with the storage, organization, management, retrieval, analysis, dissemination, visualization, and use of chemical information. Chemoinformatics techniques are used extensively in drug discovery and development. Although many consider it a mature field, the advent of high-throughput experimental techniques and the need to analyze very large data sets have brought new life and challenges to it. Here, we review a selection of papers published in 2006 that caught our attention with regard to the novelty of the methodology that was presented. The field is seeing significant growth, which will be further catalyzed by the widespread availability of public databases to support the development and validation of new approaches.

Mesh:

Year:  2007        PMID: 17511441     DOI: 10.1021/ci700059g

Source DB:  PubMed          Journal:  J Chem Inf Model        ISSN: 1549-9596            Impact factor:   4.956


  5 in total

1.  A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs.

Authors:  Antreas Afantitis; Georgia Melagraki; Haralambos Sarimveis; Panayiotis A Koutentis; Olga Igglessi-Markopoulou; George Kollias
Journal:  Mol Divers       Date:  2009-05-30       Impact factor: 2.943

2.  QSAR model based on weighted MCS trees approach for the representation of molecule data sets.

Authors:  Bernardo Palacios-Bejarano; Gonzalo Cerruela García; Irene Luque Ruiz; Miguel Ángel Gómez-Nieto
Journal:  J Comput Aided Mol Des       Date:  2013-02-06       Impact factor: 3.686

3.  OpenCDLig: a free web application for sharing resources about cyclodextrin/ligand complexes.

Authors:  Roberto Esposito; Giuseppe Ermondi; Giulia Caron
Journal:  J Comput Aided Mol Des       Date:  2009-06-17       Impact factor: 3.686

4.  A classification study of respiratory Syncytial Virus (RSV) inhibitors by variable selection with random forest.

Authors:  Ming Hao; Yan Li; Yonghua Wang; Shuwei Zhang
Journal:  Int J Mol Sci       Date:  2011-02-21       Impact factor: 5.923

Review 5.  Towards operando computational modeling in heterogeneous catalysis.

Authors:  Lukáš Grajciar; Christopher J Heard; Anton A Bondarenko; Mikhail V Polynski; Jittima Meeprasert; Evgeny A Pidko; Petr Nachtigall
Journal:  Chem Soc Rev       Date:  2018-11-12       Impact factor: 54.564

  5 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.