In Silico Drug Design of Chikungunya Antivirals: Using Consensus Methods for Virtual Screening.

In-silico Exploration of Drug Leads Targeting Mycobacterial Ag85C

Performances and Critical Limitations of Docking and Protein–Ligand Interactions for Efficacy-Driven Virtual Screening Targeting Class A GPCRs

A comprehensive assessment based on systematic benchmarking using a diverse set of class A G-protein-coupled receptors and different approaches to represent protein–ligand demonstrates that the combined approach overall improves the efficacy bias of selected ligands as compared to docking alone.

DockM8: an all-in-one open-source platform for consensus virtual screening in drug design

Virtual screening remains a critical step in structure-based drug design, yet variability in docking algorithms and scoring functions often limits its reliability. To address this challenge, we introduce DockM8, an open-source platform for consensus virtual screening that integrates pocket detection, ligand preparation...

Data driven selection of consensus docking pipelines for structure based hit identification

MolDockLab addresses the challenge of structure-based virtual screening with an automated, data-driven framework that optimizes SBVS workflows for a protein target, balancing predictive performance and computational efficiency.

In Silico Design and Assessment of Coumarin Derivatives for Anticancer Activity

Background/Objectives: Cancer remains one of the leading causes of mortality worldwide, demanding the discovery of safer and more effective therapeutic agents. Methods: In this study, a comprehensive coumarin derivative library containing 2,681 compounds was compiled from literature and online chemical databases. After...

AnewDDE: An Agentic Drug Discovery Engine for Biomolecular Interaction Modelling and Closed-Loop Design

Accurate modelling of biomolecular interactions is fundamental to drug discovery, yet current artificial intelligence (AI) workflows remain fragmented across structure prediction, affinity estimation, molecular design, and experimental decision-making. We introduce AnewDDE, an agentic Drug Discovery Engine that connect...