Background: Virtual Screening (VS) has emerged as an important tool in the drug
development process, as it conducts efficient in silico searches over millions of compounds …

Accurate prediction of molecular properties, such as physicochemical and bioactive
properties, as well as ADME/T (absorption, distribution, metabolism, excretion and toxicity) …

Virtual screening (VS) in the context of drug discovery is the use of computational methods
to discover novel ligands with a desired biological activity from within a larger collection of …

Abstract Cyclin-dependent kinase 9 (CDK9) plays a vital role in controlling cell transcription
and has been an attractive target for cancer treatment. Herein, ten predictive models derived …

Small molecules targeting the colchicine site of tubulin represent an attractive cancer
treatment strategy. In this study, a total of 468 models derived from 1076 diverse inhibitors …

The high morbidity and mortality of cancer make it one of the leading causes of global death,
thus it is an urgent need to develop effective drugs for cancer therapy. Vascular endothelial …

MMP-9, also known as gelatinase B, is a zinc-metalloproteinase family protein that plays a
key role in the degradation of the extracellular matrix (ECM). The normal function of MMP-9 …

To discover new agents active against methicillin-resistant Staphylococcus aureus (MRSA),
in silico models derived from 5451 cell-based anti-MRSA assay data were developed using …

Mammalian target of rapamycin (mTOR) is an attractive target for new anticancer drug
development. We recently developed in silico models to distinguish mTOR inhibitors and …

Gelatinases [gelatinase A–matrix metalloproteinase-2 (MMP-2), gelatinase B–matrix
metalloproteinase-9 (MMP-9)] play key roles in many disease conditions including cancer …