The Occurrence and Bioactivities of Alkaloids from Plants: A Taxonomy-Guided Genera-Wide Review.

The distribution of alkaloids, with a focus on their chemodiversity, has been reported previously, but not at a genera-wide diversity level. This review provides a comprehensive survey of the occurrence of alkaloids across the genera of the family. This survey is taxonomically guided by the National Center for Biotechnology Information (NCBI) Taxonomy Browser, with targeted keyword searches conducted in the Chemical Abstracts Service (CAS) SciFinder-n and PubMed.

Bioactivity predictions and virtual screening using machine learning predictive model.

Recently, there has been significant attention on machine learning algorithms for predictive modeling. Prediction models for enzyme inhibitors are limited, and it is essential to account for chemical biases while developing them. The lack of repeatability in available models and chemical bias issues constrain drug discovery and development.

FDA approved fused-pyrimidines as potential PI3K inhibitors: a computational repurposing approach.

Fused pyrimidine scaffold is present in several US FDA-approved drugs for various therapeutic indications. Drug repurposing (or drug repositioning) involves the analysis of existing clinically approved drugs for new therapeutic indications. Phosphoinositide-3-kinase (PI3K), the regulatory PI3K pathway, is involved in cell growth, proliferation, differentiation, survival, and angiogenesis.