Homology modeling is one of the computational structure prediction methods that are used
to determine protein 3D structure from its amino acid sequence. It is considered to be the …

abstract Introduction: The use of computational tools in the early stages of drug development
has increased in recent decades. Machine learning (ML) approaches have been of special …

Computational modelling of proteins has been a major catalyst in structural biology.
Bioinformatics groups have exploited the repositories of known structures to predict high …

Most snake venom toxins are proteins, and participate to envenomation through a diverse
array of bioactivities, such as bleeding, inflammation, and pain, cytotoxic, cardiotoxic or …

G-protein coupled receptors (GPCRs) are popular biological targets for drug discovery and
development. To date there are more than 140 orphan GPCRs, ie, receptors whose …

Resolving the three dimensional structure of a protein is a critical step in modern drug
discovery today. Homology modeling is a powerful tool that can efficiently predict protein …

Trichomoniasis, caused by the parasitic protozoan Trichomonas vaginalis, is the most
common non-viral sexually-transmitted disease, and there can be severe complications from …

Alzheimer's disease (AD) is one of the major public health concerns. Phosphodiesterases
(PDEs) are a major class of enzymes which hydrolyze two second messengers: cyclic …

Molecular dynamics simulations of biomolecules, proteins especially, have emerged as an
important tool in the study of the conformational change, flexibility, and dynamics. These …

Over the past decades, computational methods have become invaluable for drug design
campaigns but also as auxiliary tool for structural biology. The combination of experimental …