Physical chemistry chemical physics : PCCP
Feb 27, 2019
We establish a comprehensive quantitative structure-activity relationship (QSAR) model termed AlphaQ through the machine learning algorithm to associate the fully quantum mechanical molecular descriptors with various biochemical and pharmacological p...
MOTIVATION: Structure-based drug discovery methods exploit protein structural information to design small molecules binding to given protein pockets. This work proposes a purely data driven, structure-based approach for imaging ligands as spatial fie...
MOTIVATION: In bioinformatics, machine learning-based methods that predict the compound-protein interactions (CPIs) play an important role in the virtual screening for drug discovery. Recently, end-to-end representation learning for discrete symbolic...
canSAR (http://cansar.icr.ac.uk) is a public, freely available, integrative translational research and drug discovery knowlegebase. canSAR informs researchers to help solve key bottlenecks in cancer translation and drug discovery. It integrates genom...
For the safety assessment of pharmaceuticals, initial data management requires accurate toxicological data acquisition, which is based on regulatory safety studies according to guidelines, and computational systems have been developed under the appli...
Database : the journal of biological databases and curation
Jan 1, 2019
Deep learning contributes significantly to researches in biological sciences and drug discovery. Previous studies suggested that deep learning techniques have shown superior performance to other machine learning algorithms in virtual screening, which...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2019
Technological advancements in many fields have led to huge increases in data production, including data volume, diversity, and the speed at which new data is becoming available. In accordance with this, there is a lack of conformity in the ways data ...
Tuberculosis, malaria, dengue, chikungunya, leishmaniasis etc. are a large group of neglected tropical diseases that prevail in tropical and subtropical countries, affecting one billion people every year. Minimal funding and grants for research on th...
Over the past decades, peptide as a therapeutic candidate has received increasing attention in drug discovery, especially for antimicrobial peptides (AMPs), anticancer peptides (ACPs) and antiinflammatory peptides (AIPs). It is considered that the pe...
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