Computational Chemical and Structural Biology
Development of RosettaQSAR
The development of computational Quantitative Structure Activity Relationship (QSAR) systems such as CoMFA and BCL:PharmMap allow the pharmacological activity of large numbers of compounds to be rapidly predicted. Historically, this data has been integrated with structure based docking simulations manually, a process which is both time consuming and qualitative. RosettaQSAR is an extension of the RosettaLigand computational docking system, and takes into account QSAR generated pharmacophore maps during the simulated docking process. The use of QSAR data acts as a constraint on the system, allowing the ligand to more rapidly and accurately arrive at an energetically favorable pose. Additionally, the use of QSAR data during the docking process will allow the pose to be assessed for both geometric and pharmacological compatibility in an automated fashion, which is crucial for high throughput docking studies.