Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …

Traditional drug design requires a great amount of research time and developmental
expense. Booming computational approaches, including computational biology, computer …

Monoamine oxidases (MAO-A and MAO-B) are mammalian flavoenzyme, which catalyze the
oxidative deamination of several neurotransmitters like norepinephrine, dopamine, tyramine …

Pharmaceutical research has successfully incorporated a wealth of molecular modeling
methods, within a variety of drug discovery programs, to study complex biological and …

Introduction: Molecular dynamics (MD) simulations can provide not only plentiful dynamical
structural information on biomacromolecules but also a wealth of energetic information …

As structural genomics (SG) projects continue to deposit representative 3D structures of
proteins, homology modeling methods will play an increasing role in structure-based drug …

Consensus-scoring methods are commonly used with molecular docking in virtual screening
campaigns to filter potential ligands for a protein target. Traditional consensus methods …

Open screening endeavors play and will play a key role to facilitate the identification of new
bioactive compounds in order to foster innovation and to improve the effectiveness of …

The identification and optimization of lead compounds are inalienable components in drug
design and discovery pipelines. As a powerful computational approach for the identification …

In structure-based screens for new ligands, a molecular docking algorithm must rapidly
score many molecules in multiple configurations, accounting for both the ligand's …