Molecular docking is a key tool in computer-aided drug design. It aims to predict a binding
mode of a ligand with a receptor known three-dimensional structure. The challenging but …

One of the main tasks in chemoinformatics is searching for active chemical compounds in
screening databases. The chemical databases can contain thousands or millions of …

Species dynamics model is introduced into the genetic algorithm to reflect the true state of
evolution. An adaptive evolution algorithm is developed. In the algorithm, an adaptive …

The main objective of molecular docking is to find a model of interaction between a protein
and ligand with a minimum binding energy. This process is driven by intricate algorithms …

One of the main tasks in chemoinformatics is searching for active chemical compounds in
screening databases. The chemical databases can contain thousands or millions of …

Nowadays molecular docking has become an important methodology in CADD (Computer-
Aided Drug Design)-assisted drug discovery process. It is an important computational tool …

Ziel der vorliegenden Arbeit war es, eine wirkstoffähnliche Substanz zu identifizieren,
welche die Inhibierung von Cdk2 durch p27 aufzuheben vermag. Die diesem Ziel zugrunde …

A apresentação de peptídeos endógenos pelo Complexo Principal de Histocompatibilidade
(MHC, do inglês Major Histocompatibility Complex) e seu reconhecimento pelos Linfócitos T …

Predicting the binding free energy is an important problem in bimolecular simulation. Such
prediction would be great benefit in understanding protein functions, and may be useful for …

This chapter contains sections titled: Introduction Thermodynamics of Protein–Protein
Interactions CADD Methods for the Identification and Optimization of Small‐Molecule …