Due to the complexity of multifactorial diseases, single-target drugs do not always exhibit
satisfactory efficacy. Recently, increasing evidence indicates that simultaneous modulation …

Virtual screening (VS) is a powerful technique for identifying hit molecules as starting points
for medicinal chemistry. The number of methods and softwares which use the ligand and …

The support vector machine (SVM) algorithm is one of the most widely used machine
learning (ML) methods for predicting active compounds and molecular properties. In …

Abstract Knowledge and investigation of therapeutic targets (responsible for drug efficacy)
and the targeted drugs facilitate target and drug discovery and validation. Therapeutic …

Introduction: With the emergence of the 'big data'era, the biomedical research community
has great interest in exploiting publicly available chemical information for drug discovery …

Alzheimer's disease (AD) is a mostly sporadic brain disorder characterized by cognitive
decline resulting from selective neurodegeneration in the hippocampus and cerebral cortex …

Introduction: Novel drug discovery remains an enormous challenge, with various computer-
aided drug design (CADD) approaches having been widely employed for this purpose …

Elucidation of chemical–protein interactions (CPI) is the basis of target identification and
drug discovery. It is time-consuming and costly to determine CPI experimentally, and …

Multi-target EGFR, VEGFR-2 and PDGFR inhibitors are highly useful anticancer agents with
improved therapeutic efficacies. In this work, we used two virtual screening methods, support …

Protein kinases are well-known to orchestrate the activation of signaling cascades in
response to extracellular and intracellular stimuli to control cell proliferation and survival …