Physicochemical Property Calculation and Analysis
Computation of physicochemical properties alone does not help the drug discovery process. The knowledge of the property requirement for the current therapeutic area is the key to our success. Our definition of “preferred” and “qualifying” property ranges answered those questions. Our CNS drugability score CNS-TEMPO is one of a kind, so is our drugability score.
Virtual Screening
The number of purchasable compounds is increasing rapidly. The availability of approved drugs in the related therapeutic areas are becoming more common. Analysis of these successful compounds may lead to a very useful virtual screening strategy. Such virtual hits can be the basis of acquiring compounds for the high through put screening. Our experience in this area is well documented from our published work.
High Throughput Screening (HTS) Data Analysis
The success of HTS for drug discovery depends on:
- The quick identifications of the false positives and false negatives;
- Successful identifications of the best druggable leads;
- Best interpretation of SAR;
- Successful design of the next generation of ligands during the lead optimization.
Our semi automated approach excites the intellects of the practicing medicinal chemists leading to the best use of computational approaches.
Ligand Docking in a Protein Binding Pocket, Homology Modeling
Protein structure based design involves docking ligands in a protein binding pocket and assessing the success of a ligand from its docking pose and score. Dealing multiple computed binding poses and approximate scoring functions need critical vision and experience to identify the real one.