IEEE journal of biomedical and health informatics
Jan 23, 2019
Machine learning is enabling researchers to analyze and understand increasingly complex physical and biological phenomena in traditional fields such as biology, medicine, and engineering and emerging fields like synthetic biology, automated chemical ...
In this review, we present important, recent developments in the computational prediction of cytochrome P450 (CYP) metabolism in the context of drug discovery. We discuss in silico models for the various aspects of CYP metabolism prediction, includin...
Journal of chemical information and modeling
Jan 11, 2019
Deep learning has drawn significant attention in different areas including drug discovery. It has been proposed that it could outperform other machine learning algorithms, especially with big data sets. In the field of pharmaceutical industry, machin...
Journal of chemical information and modeling
Jan 10, 2019
Drug discovery suffers from high attrition because compounds initially deemed as promising can later show ineffectiveness or toxicity resulting from a poor understanding of their activity profile. In this work, we describe a deep self-normalizing neu...
BACKGROUND: The efficiency of drug development defined as a number of successfully launched new pharmaceuticals normalized by financial investments has significantly declined. Nonetheless, recent advances in high-throughput experimental techniques an...
Predicting the response, or sensitivity, of a clinical drug to a specific cancer type is an important research problem. By predicting the clinical drug response correctly, clinicians are able to understand patient-to-patient differences in drug sensi...
Journal of chemical information and modeling
Dec 31, 2018
Here we report PPB2 as a target prediction tool assigning targets to a query molecule based on ChEMBL data. PPB2 computes ligand similarities using molecular fingerprints encoding composition (MQN), molecular shape and pharmacophores (Xfp), and subst...
Journal of biomolecular structure & dynamics
Dec 24, 2018
Matrix metal proteinases-12 (MMP-12) is a hot pharmaceutical target on the treatment of many human diseases. There's a crying need for designing and finding new MMP-12 inhibitors. In this work, four machine learning approaches, support vector machine...
AMIA ... Annual Symposium proceedings. AMIA Symposium
Dec 5, 2018
UNLABELLED: The key to any computational drug repositioning is the availability of relevant data in machine-understandable format. While large amount of genetic, genomic and chemical data are publicly available, large-scale higher-level disease and d...
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