Computational Chemistry

Computational chemists at o2h work at providing stand-alone services to our clients with in silico based screening projects as well as supporting medicinal chemistry projects. Computational chemistry expertise includes molecular modelling, virtual screening and drug designing.

Virtual screening services include target identification, in silico drug-likeness, screening of client/commercial databases to identify focused lead/hit compounds and docking studies to prioritise hits for in vitro studies.

Drug designing to support hit generation and lead optimisation are applied to augment medicinal chemistry design efforts and help guide structural modifications to enhance potency, selectivity and drug-like characteristics. Close cooperation between our molecular modellers and medicinal chemists plays a vital role in this process.

Apart from these, we also support designing target-focused libraries, target modelling, molecular dynamic simulations and developing highly predictive 3D-QSAR models based on target and therapeutic areas.