Chembench: A Publicly Accessible, Integrated Cheminformatics Portal

被引：44

作者：

Capuzzi, Stephen J. ^{[1
]}

Kim, Ian Sang-June ^{[1
]}

Lam, Wai In ^{[2
]}

Thornton, Thomas E. ^{[1
]}

Muratov, Eugene N. ^{[1
]}

Pozefsky, Diane ^{[2
]}

Tropsha, Alexander ^{[1
,2
]}

机构：

[1] UNC, Eshelman Sch Pharm, Div Chem Biol & Med Chem, Lab Mol Modeling, Chapel Hill, NC 27599 USA

[2] Univ N Carolina, Dept Comp Sci, Chapel Hill, NC 27599 USA

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2017年 / 57卷 / 02期

关键词：

QSAR; CURATION; VERIFY; TRUST;

D O I：

10.1021/acs.jcim.6b00462

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

The enormous increase in the amount of publicly available chemical genomics data and the growing emphasis on data sharing and open science mandates that cheminformaticians also make their models publicly available for broad use by the scientific community. Chembench is one of the first publicly accessible, integrated cheminformatics Web portals. It has been extensively used by researchers from different fields for curation, visualization, analysis, and modeling of chemogenomics data. Since its launch in 2008, Chembench has been accessed more than 1 million times by more than 5000 users from a total of 98 countries. We report on the recent updates and improvements that increase the simplicity of use, computational efficiency, accuracy, and accessibility of a broad range of tools and services for computer assisted drug design and computational toxicology available on Chembench. Chembench remains freely accessible at https://chembench.mml.unc.edu

引用

页码：105 / 108

页数：4

共 42 条

[1] Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization [J].

Alves, Vinicius M. ;

Muratov, Eugene ;

Fourches, Denis ;

Strickland, Judy ;

Kleinstreuer, Nicole ;

Andrade, Carolina H. ;

Tropsha, Alexander .

TOXICOLOGY AND APPLIED PHARMACOLOGY, 2015, 284 (02) :273-280

[2] Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds [J].

Alves, Vinicius M. ;

Muratov, Eugene ;

Fourches, Denis ;

Strickland, Judy ;

Kleinstreuer, Nicole ;

Andrade, Carolina H. ;

Tropsha, Alexander .

TOXICOLOGY AND APPLIED PHARMACOLOGY, 2015, 284 (02) :262-272

[3] JS']JSME: a free molecule editor in Java']JavaScript [J].

Bienfait, Bruno ;

Ertl, Peter .

JOURNAL OF CHEMINFORMATICS, 2013, 5

[4] Random forests [J].

Breiman, L .

MACHINE LEARNING, 2001, 45 (01) :5-32

[5] QSAR Modeling of Tox21 Challenge Stress Response and Nuclear Receptor Signaling Toxicity Assays [J].

Capuzzi, Stephen J. ;

Politi, Regina ;

Isayev, Olexandr ;

Farag, Sherif ;

Tropsha, Alexander .

FRONTIERS IN ENVIRONMENTAL SCIENCE, 2016, 4

[6]

Chemical Computing Group, QUASAR DESCR

[7] QSAR Modeling: Where Have You Been? Where Are You Going To? [J].

Cherkasov, Artem ;

Muratov, Eugene N. ;

Fourches, Denis ;

Varnek, Alexandre ;

Baskin, Igor I. ;

Cronin, Mark ;

Dearden, John ;

Gramatica, Paola ;

Martin, Yvonne C. ;

Todeschini, Roberto ;

Consonni, Viviana ;

Kuz'min, Victor E. ;

Cramer, Richard ;

Benigni, Romualdo ;

Yang, Chihae ;

Rathman, James ;

Terfloth, Lothar ;

Gasteiger, Johann ;

Richard, Ann ;

Tropsha, Alexander .

JOURNAL OF MEDICINAL CHEMISTRY, 2014, 57 (12) :4977-5010

[8] Bigger data, collaborative tools and the future of predictive drug discovery [J].

Ekins, Sean ;

Clark, Alex M. ;

Swamidass, S. Joshua ;

Litterman, Nadia ;

Williams, Antony J. .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2014, 28 (10) :997-1008

[9] Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation [J].

Fourches, Denis ;

Muratov, Eugene ;

Tropsha, Alexander .

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2016, 56 (07) :1243-1252

[10]

Fourches D, 2014, CHALL ADV COMPUT CHE, V17, P539, DOI 10.1007/978-94-017-9257-8_16

← 1 2 3 4 5 →