In this work, we propose a deep learning approach to improve docking-based virtual
screening. The deep neural network that is introduced, DeepVS, uses the output of a …

Despite considerable advances obtained by applying machine learning approaches in
protein–ligand affinity predictions, the incorporation of receptor flexibility has remained an …

Ultrafast Shape Recognition (USR), along with its derivatives, are Ligand-Based Virtual
Screening (LBVS) methods that condense 3-dimensional information about molecular …

In the following research, a new modification of traditional atom pairs is studied. The atom
pairs are enriched with values originating from quantum chemistry calculations. A random …

In this work, we introduced 3D-Pharma, a new Ligand-Based Virtual Screening method that
uses fingerprints of pharmacophore triplets at atomic resolutions to build very simple and …

A indústria farmacêutica vive uma crise sem precedentes, cuja causa pode ser atribuıdaa
queda vertiginosa de descobertas e registros de novas entidades moleculares, agravada …

Background Ligand‐based virtual screening plays a fundamental part in the early drug
discovery stage. In a virtual screening, a chemical library is searched for molecules with …

Funções de pontuação são um dos grandes problemas na metodologia de Docking-Based
Virtual Screening-DBVS, pois elas não são capazes de classificar de forma confiável …

Quantification of three-dimensional similarity between small molecules is a fundamental tool
of rational drug design. However, there are no widely-adopted scoring approaches for …

Ligand-based virtual screening experiments are an important task in the early drug
discovery stage. In such an experiment, a chemical database is searched for molecules with …