ChemDP

The advances in fields of computational drug discovery are highly dependent on the utilization of various computational approaches and the availability of different chemical and biological databases. A well-organized database along with necessary information not only reduces the time for a particular study but also reduces the cost of whole project. Keeping in view the exceptional geographical location on the Earth, Pakistan is bestowed with tremendous biodiversity making it a rich and vast source of natural products (NPs), which may be used as potent therapeutic agents. Unfortunately, the medicinal usage of most of these compounds has not yet been fully explored due to the associated cost and lack of information and facilities. Computational drug discovery approaches can provide a cheaper alternative to expensive experiments in the shortest possible time. An organized database incorporating all possible relevant information is, therefore, can facilitate to explore the medicinal importance of the metabolites from Pakistani Biodiversity. In this connection we have already developed a Chemical Database of Pakistan (ChemDP), which is freely accessible at www.chemdp.com. Currently, the database is at initial stage, and provides significant information  both collected and calculated  of about 1000 natural products from Pakistani origin along with 3D coordinates of optimized geometry at semi-empirical level of theory. The current project aims to further improve and enrich the database with many other high-level calculations and features such as: increasing the number of NPs and their derivatives in the database; providing more accurate coordinates obtained at high level of quantum mechanical calculations; predicting various spectral properties (i.e. NMR, IR, UV etc) of NPs; performing molecular docking studies with all existing human, viral and bacterial proteins present in the protein data bank (PDB); studying pharmacokinetic behavior of NPs; launching of web-integrated docking server; integrating the ChemDP with other chemical databases such as ZINC, ChemSpider etc; predicting the accurate physico-chemical properties etc to assist scientists involved in computer-aided drug designing, medicinal and organic synthetic chemistry as well as biochemistry and molecular biology research in more efficient way.