Computational Chemistry

Processing huge volumes of chemical and biological information involved in drug discovery, requires the use of powerful data management and mining systems. The complexity of natural processes responsible for the emergence and development of the disease, necessitate the use of advanced molecular modeling techniques.

The major role of computational chemistry is to streamline drug discovery process and to secure that the maximum output, e.g., the number of identified drug candidates, can be generated from the minimum input, i.e., the smallest number of compounds synthesized and tested.

Our computational chemistry experts support preclinical drug discovery projects throughout the whole process, including the following steps:

Target Identification and Ligandability Assessment

High-Throughput Screening (HTS) library design

Analysis of screening data

Multi-Objective Lead Optimization