Journal of pharmacological and toxicological methods
Jun 20, 2022
Machine learning-based approaches in the field of drug discovery have dramatically reduced the time and cost of the laboratory process of detecting potential drug-target interactions (DTIs). Standard binary classifiers require both positive and negat...
Journal of chemical information and modeling
Jun 17, 2022
Creating a wide range of new compounds that not only have ideal pharmacological properties but also easily pass long-term toxicity evaluation is still a challenging task in current drug discovery. In this study, we developed a conditional generative ...
International journal of molecular sciences
Jun 16, 2022
Diffuse large B cell lymphoma (DLBCL) is an aggressive heterogeneous disease. The most common subtypes of DLBCL include germinal center b-cell (GCB) type and activated b-cell (ABC) type. To learn more about the pathogenesis of two DLBCL subtypes (i.e...
BACKGROUND: The Open Targets (OT) Platform integrates a wide range of data sources on target-disease associations to facilitate identification of potential therapeutic drug targets to treat human diseases. However, due to the complexity that targets ...
INTRODUCTION: Experimental and virtual screening contributes to the discovery of more than 50% of clinical candidates. Considering the similar concept and goals, early-phase drug discovery would benefit from the effective integration of these approac...
Journal of chemical information and modeling
Jun 8, 2022
Accurate estimation of the synthetic accessibility of small molecules is needed in many phases of drug discovery. Several expert-crafted scoring methods and descriptor-based quantitative structure-activity relationship (QSAR) models have been develop...
Machine learning approaches in drug discovery, as well as in other areas of the chemical sciences, benefit from curated datasets of physical molecular properties. However, there currently is a lack of data collections featuring large bioactive molecu...
Journal of chemical information and modeling
Jun 2, 2022
To deliver more therapeutics to more patients more quickly and economically is the ultimate goal of pharmaceutical researchers. The advent and rapid development of artificial intelligence (AI), in combination with other powerful computational methods...
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