Tautormerism in 3D Pharmacophores and Virtual Screening

Inte:Ligand is developing a method that allows estimating bio-activity profiles for novel, promising drug candidates. This technique developed through Inte:Ligand`s research activities enables the early recognition of biological activities in the human body, and also reveals potential failures in later stages of drug development, even before the drugs are expensively developed and manufactured in a larger scale. The present project will provide Inte:Ligand access to scientific excellence through the grant provided to Dr. Thomas Seidel. The investigation of the chemicalheuristical modelling and exploration of the interaction of small organic molecules (potential drugs) and macromolecules (DNA or proteins) will be subject of the supported project. It will focus on the recognition of correct tautomeric states of small organic molecules in complementarity to surrounding amino or nucleic acids in a ligand macromolecule-complex and thus allow for a heuristic quantification of the involved chemical-funtional and steric-geometrical interactions. The research of Dr. Seidel will improve the recognition of chemical interaction patterns, which consequently will lead to better models for drug development, virtual highthroughput screening and advanced bio-affinity prediction.