Proteome scale structural bioinformatics platforms in drug discovery

Proteome scale structural bioinformatics platforms in drug discovery

Proteome scale structural bioinformatics platforms in drug discovery
Photo with session Chair, Professor Alan D. Rogol, University of Virginia Medical School, USA and Dr. Jonathan Mullins, Moleculomics – Image courtesy of CSDD

Moleculomics founder and CEO Dr Jonathan Mullins was proud to be invited as keynote speaker at the International conference on Clinical Sciences and Drug Discovery (CSDD-2016) in Dundee earlier this year.

Highly aligned to the evolution of Moleculomics, the focus of CSDD-2016 lies in the translation of academic research findings into industry-driven drug development. With the core technology offered by Moleculomics having been originally developed at Swansea University’s Medical School, Dr Mullins was able to provide many valuable insights to the latest approaches of translational research into the field of drug development.

An abstract of the talk is provided below:

Integration of high quality protein structural data at whole proteome scale with meaningful exploration of diverse chemical space is at the heart of emerging supercomputing approaches to drug discovery. Challenges to progress in the past have included lack of suitable algorithms that define regions of active chemical space from knowledge of specific protein targets; lack of algorithms that rapidly define relevant clusters of proteins that interact with given compounds; and lack of computational power to scale up these algorithms to working on whole proteomes and across vast chemical space.

We have implemented structural bioinformatics platforms for integrated lead discovery and in silico pharmacological profiling, which facilitate comprehensive and iterative multi-directional searching of biological and chemical space by high-throughput affinity docking, at whole proteome scale and encompassing diverse “drug-like” chemical space. Protein-ligand hits undergo multi-tiered pharmacological profiling and toxicity screening. Search strategies may be conducted from the starting point of single chemical compounds or sets with no prior indication of protein target; or conversely, from the starting point of a defined protein target or set, which may be based upon specific disease pathways, with no prior knowledge of the chemistry of suitable compounds. It is possible to conduct search strategies targeting specific protein groups, or particular tissue compartments, while simultaneously restricting compound searching to specified physicochemical properties.

The capacity to search freely, intuitively, comprehensively, and even simultaneously, in chemical and biological space facilitates integration of application of the platforms with emerging laboratory findings and the direction of fresh experimentation and enquiry.

About the Author :