Artificial intelligence (AI) is often presented as a new Industrial Revolution. Many domains
use AI, including molecular simulation for drug discovery. In this review, we provide an …

Drug discovery is a cost and time-intensive process that is often assisted by computational
methods, such as virtual screening, to speed up and guide the design of new compounds …

Predicting the native or near-native binding pose of a small molecule within a protein
binding pocket is an extremely important task in structure-based drug design, especially in …

Molecular Docking is used to positioning the computer-generated 3D structure of small
ligands into a receptor structure in a variety of orientations, conformations and positions …

ABSTRACT Introduction: Artificial Intelligence (AI) has become a component of our everyday
lives, with applications ranging from recommendations on what to buy to the analysis of …

Integrins are heterodimeric glycoproteins crucial to the physiology and pathology of many
biological functions. As adhesion molecules, they mediate immune cell trafficking, migration …

Through the revolutionization of artificial intelligence (AI) technologies in clinical research,
significant improvement is observed in diagnosis of cancer. Utilization of these AI …

The predictive performance of classical scoring functions (SFs) seems to have reached a
plateau. Currently, SFs relying on sophisticated machine learning techniques have shown …

SwissDrugDesign is an important initiative led by the Molecular Modeling Group of the SIB
Swiss Institute of Bioinformatics. This project provides a collection of freely available online …

In computer-aided drug discovery (CADD), virtual screening (VS) is used for comparing a
library of compounds against known active ligands to identify the drug candidates that are …