Computational Chemistry (QSAR, QSPR, Structure Based Drug Design, Flexible DB searching, and ComiChem etc)
For rapidly designing and optimizing “Drug-Candidates.”
Orphan Receptors, Enzymes, and Proteins as Disease Targets… Validation Issues…
One of the major challenges facing the pharmaceutical industry is the validation of the orphan Receptors and Enzymes etc., discovered through Human Genome and Proteomics Projects as drug targets and the identification of selective ligands as the blockbuster pharmaceuticals of the future.
The Integration of Genomics or Proteomics into a drug discovery program enhances the target selection process. Early access to this data provides a competitive advantage. The informatics system should track data, annotations, and decisions made at this early stage to enable future analysis of the selection process. Links to sequence, structure (if available) and other data should be provided. The storage of images related to this data may also be desirable.
Pharmaceutical/Biotech R&D involves the effective integration of a wide variety of data. In addition to more traditional chemical and biological data (both “HTS” and “secondary”), genomics sequences and annotations, target protein structures, images derived from proteomics and pre-clinical analysis must be readily available for review to support timely decision making, both by management and by the scientists working directly with the data.