Drug discovery and development are still a challenging task for medicinal chemists. Chemoinformatics deals with the identification, development and optimization of efficient drugs by using computational techniques. Chemoinformatics tools help medicinal chemists for better understanding of complex structures of chemical compounds.
At present, it would be unimaginable to face a drug development program without applying appropriate chemoinformatics strategies. In recent years the focus on target affinity and activity has been complemented with techniques to address physico-chemical properties such as lipophilicity and solubility, biological properties such as absorption, distribution, metabolism, elimination and toxicity.
Our group applies both computational approaches (ligand-based and target-based) during hit identification and lead development process by using a great variety of computational tecniques as docking studies, virtual screening, molecular dynamics, QSAR studies etc.