ChemaPhore

Commercial and academic software for Structure-Based Drug Design (SBDD) is now routinely used in the biotechnological and pharmaceutical industries. Most software developed to date usually tries to efficiently dock one molecule at a time and find an optimal binding mode for each molecule, independently of other information available. Thus the solutions provided are more to address academic questions and not focused on the practical use of SBDD software in these industries.

Many solutions disregard a range of possible conformations of a protein target and available experimental data. The plethora of data from wet screening is often difficult to incorporate in the analysis of virtual screening results.

We have developed a set of software tools, ChemaPhore™, to aid the design of potent and selective inhibitors based on virtual screening of 3D protein structures from X-ray, NMR and homology modeling; binding mode analysis; and SAR generated through medicinal chemistry and wet screening. ChemaPhore™ has been used successfully at Cytopia to design a number of highly potent and selective tyrosine kinase inhibitor lead compounds that are now progressing through pre-clinical optimisation.

Benchmark tests based on publicly available data have confirmed the high standard of ChemaPhore™. ChemaPhore™ adapts to specific targets, achieving higher productivity than standardized tools.