Introduction: Artificial intelligence (AI) has inspired computer-aided drug discovery. The
widespread adoption of machine learning, in particular deep learning, in multiple scientific …

This mini-review focuses on leishmanicidal drugs that were sourced from small molecules
previously approved for other diseases. The mechanisms of action of these molecules are …

A quantitative structure-activity relationship (QSAR) study is performed on 48 novel 4, 5, 6, 7-
tetrahydrobenzo [D]-thiazol-2 derivatives as anticancer agents capable of inhibiting c-Met …

Motivation: Molecular representation for small molecules has been routinely used in
QSAR/SAR, virtual screening, database search, ranking, drug ADME/T prediction and other …

Ability of quantitative structure–property/activity relationships (QSPRs/QSARs) to serve for
epistemological processes in natural sciences is discussed. Some weirdness of …

Multi-target drugs against particular multiple targets get better protection, resistance profiles
and curative influence by cooperative rules of a key beneficial target with resistance …

The discovery of new and more potent anti-cancer agents constitutes one of the most active
fields of research in chemotherapy. Colorectal cancer (CRC) is one of the most studied …

For six random splits, one‐variable models of rat toxicity (minus decimal logarithm of the
50% lethal dose [pLD50], oral exposure) have been calculated with CORAL software …

In recent times, there has been a growing interest in artificial neural networks, which are a
rough simulation of the information processing ability of the human brain, as modern and …

The discovery of new and more efficient anti-cancer chemotherapies is a field of research in
expansion and growth. Breast cancer (BC) is one of the most studied cancers because it is …