VIRTUAL SCREENING STATEGIES IN DRUG DISCOVERY – A BRIEF OVERVIEW

Computer-aided drug design has now become a compulsory tool in the drug discovery and development process which uses computational approaches to discover potential compounds with expected biological activities. Firstly, this review provides a comprehensive introduction of the virtual screening technique, knowledge and advances in both SBVS and LBVS strategies also presented. Secondly, recent database of compounds provided worldwide and drug-like parameters which are helpful in supporting the VS process will be discussed. These information will provides a good platform to estimate the advance of applying these techniques in the new drug-lead identification and optimization.

Drug Discovery (Lead Identification and High Throughput Screening)

In this review we will discuss about the Lead identification, the lead identification is mostly used for the discovery of successful clinical development compound, and it is an essential site for drug discovery. Various important factors that required for discovery a quality leads, such as- Physicochemical, ADME, Biological and PK parameters. These all parameters are required for the identification of high-quality leads. The Combinational chemistry is mostly used for the generation of many compounds in only one process from a mixture. The high throughput screening is suitable for new drug in pharmaceutical industries and it’s mostly used from last two decades.

Strategy for Lead Identification for Understudied Kinases

<p>In our manuscript we outline an approach in which we convert a promiscuous pyrimidine scaffold into narrowly selective, cell-active chemical leads for several understudied kinases, including DRAK1, BMP2K, and MARK4. These chemical tools will allow illumination of the function(s) of these poorly characterized kinases for the first time. Several of the understudied kinases that we inhibit with our pyrimidine-based compounds are also implicated in neurodegenerative disease, pushing the utility of kinase inhibitors outside of the oncology space and offering opportunities for the validation of therapeutic hypotheses attributed to these kinases.</p>

Strategy for Lead Identification for Understudied Kinases

<p>In our manuscript we outline an approach in which we convert a promiscuous pyrimidine scaffold into narrowly selective, cell-active chemical leads for several understudied kinases, including DRAK1, BMP2K, and MARK4. These chemical tools will allow illumination of the function(s) of these poorly characterized kinases for the first time. Several of the understudied kinases that we inhibit with our pyrimidine-based compounds are also implicated in neurodegenerative disease, pushing the utility of kinase inhibitors outside of the oncology space and offering opportunities for the validation of therapeutic hypotheses attributed to these kinases.</p>