Development and Implementation of (Q)SAR Modeling Within the CHARMMing Web-user Interface
CHARMMing, SAR, QSAR, machine learning, random forest
Digital Object Identifier (DOI)
Recent availability of large publicly accessible databases of chemical compounds and their biological activities (PubChem, ChEMBL) has inspired us to develop a web-based tool for structure activity relationship and quantitative structure activity relationship modeling to add to the services provided by CHARMMing (www.charmming.org). This new module implements some of the most recent advances in modern machine learning algorithms—Random Forest, Support Vector Machine, Stochastic Gradient Descent, Gradient Tree Boosting, so forth. A user can import training data from Pubchem Bioassay data collections directly from our interface or upload his or her own SD files which contain structures and activity information to create new models (either categorical or numerical). A user can then track the model generation process and run models on new data to predict activity. © 2014 Wiley Periodicals, Inc.
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Citation / Publisher Attribution
Journal of Computational Chemistry, v. 36, issue 1, p. 62-67
Scholar Commons Citation
Weidlich, Iwona E.; Pevzner, Yuri; Miller, Benjamin T.; Filippov, Igor V.; Woodcock, H. Lee; and Brooks, Bernard R., "Development and Implementation of (Q)SAR Modeling Within the CHARMMing Web-user Interface" (2015). Chemistry Faculty Publications. 200.