Resumo Receptor-ligand molecular docking1–3 is a structure-based approach widely used
by the scientific community in Medicinal Chemistry to assist the process of drug discovery …

The DockThor-VS platform (https://dockthor. lncc. br/v2/) is a free protein–ligand docking
server conceptualized to facilitate and assist drug discovery projects to perform docking …

INTRODUCTION. Receptor-ligand molecular docking is a structure-based approach widely
used by the scientific community in Medicinal Chemistry. The main objective is to assist the …

A common strategy for virtual screening considers a systematic docking of a large library of
organic compounds into the target sites in protein receptors with promising leads selected …

A handful of molecular docking tools have been extended to enable a covalent docking.
However, all of them face the challenge brought by the covalent bond between proteins and …

Background: Molecular docking is probably the most popular and profitable approach in
computer-aided drug design, being the staple technique for predicting the binding mode of …

Molecular docking is a key tool in structural molecular biology and computer‐assisted drug
design. The goal of ligand–protein docking is to predict the predominant binding mode (s) of …

The formation of a covalent bond with the target is essential for a number of successful
drugs, yet tools for covalent docking without significant restrictions regarding warhead or …

Protein-ligand docking is a computational method that is commonly applied to predict and
rank the structure of the complex formed between a specific protein-target and a small …

Automated docking is one of the most important tools for structure‐based drug design that
allows prediction of ligand binding poses and also provides an estimate of how well small …