The Computational Chemistry group provides integrated drug design, cheminformatics and chemometrics services aimed to accelerate the hit identification, lead generation and lead optimization stages of the drug discovery phase, improving quality and productivity throughout all processes by using all the available information.
The group works closely with medicinal chemists and drug discovery scientists using the best commercially available and in-house developed software tools to support all research activities. One of the key strengths of the group is a broad and well established expertise gained within major pharmaceutical and academic research organizations.
The groups track record includes inventive contributions to more than 30 patents and to the identification of more than 20 clinical candidates.
An efficient hardware and software computing infrastructure supports all group's activities that are provided as both stand-alone and integrated services. These include:
- Virtual (high throughput) screening using 2D/3D descriptors
- Structure based/ligand based in silico screening
- Structure based/ligand based de-novo design
- Chemical library and Array design
- Pharmacophore identification
- Lead hopping
- Molecular docking, MD and MC simulation
- (Q)SAR analysis
- ADMET modeling
- Quantum mechanics calculations
- Data mining
- Design of knowledge-based compound sets