In order to assess the ability of ReCore to design molecules of interest, it was 'test driven' on 3 different systems. The first was a problem encountered by the reviewer, John Van Drie, many years ago when attempting to discover novel D1-dopamine antagonist scaffolds using competitor compounds. ReCore produced the specific scaffold which led to Abbott's A-68930, an inhibitor which was designed in a pharma project. Other systems investigated were a peptide bound to a HIV protease and a pre-clinical candidate, in these experiments very interesting chemical suggestions were produced and the reviewer comments "ReCore did suggest some scaffolds that I had never thought of, which stimulated new thinking".

The JACS article concludes that 'software of this sort belongs on the desk of any chemist designing bioactive molecules'. If you require any more information or would like to evaluate ReCore for free for 2 weeks please follow this link.

Fragment-based ligand design (FBLD) as a field has been gaining momentum over the last few years and has recently become one of the hottest discussed topics and applied methods in the drug discovery industry. Fragment libraries or fragment spaces offer a way to cover large areas of chemical space, and combinations of these fragments relate much better to what a synthetic chemist is capable of and cover a much larger diversity than any in-house or commercially available molecular library. Combined with (retro)synthetic rules, innumerably large numbers of virtual compounds covering a highly diverse chemical space can be screened in a time efficient manner to facilitate the discovery of sensible molecules within minutes. Over the past couple of years BioSolveIT have accelerated their development of fragment-based virtual screening technologies to become the world's leading provider of FBLD software solutions. BioSolveIT is leading the way with its diverse and highly efficient FBLD suite of software. The underlying algorithms have been specifically designed for FBLD to optimally design compounds from fragments.

Hence, why our FBLD tools come with various flavours of publicly available fragment spaces, which have been sensibly shredded with retrosynthetic rules and filtered by a medicinal chemist's eye for immediate virtual fragment design success. The most recent addition to our range of fragment spaces is the 'KnowledgeSpace' which encompasses 17,794 unique fragments and comprises about 23,000,000,000 virtual products. The 'KnowledgeSpace' is easily searched with our tools and has also been integrated into Pipeline Pilot to potentially enhance your existing workflows.

"I want to follow my own synthetic rules" – you got it! Designing your own fragment space from your known in-house combinatorial chemistries provides the best possibility of designing molecules with the highest potential synthesizeability and IP content (see table).

BI has consulted with BioSolveIT to achieve a highly unique and tailored solution to fragment based drug discovery. BioSolveIT utilized its expertise and facilitated the design of a proprietary fragment space termed BI-CLAIM ("Boehringer Ingelheim Comprehensive Library of Accessible Innovative Molecules"). The BI-CLAIM fragment space contains about 1,600 scaffolds and 30,000 reagents, which encode roughly 500 billion possible virtual compounds. This vast fragment space was successfully searched with BioSolveIT's FTrees technology in only a matter of a couple of minutes!

Currently, most large pharmaceutical companies are exploring the diverse, novel, and rewarding discovery opportunities available with BioSolveIT fragment-based virtual screening. In addition, ArQule are one of the latest companies who have constructed a fragment space from available reagents and more than 30 ArQule Platform Chemistries. The application of their fragment space with regards to identifying kinase inhibitors with a type IV mechanism of action will be presented at the forthcoming Spring ACS. If you would also like to join with BioSolveIT in piecing together fragments for discovery success please do contact us and read our current whitepaper on this valuable piece of novel technology!

Apsara Innovations is a rapidly expanding and emerging Indian company based in Bangalore. It has been a successful distributor of scientific software solutions in India for around 10 years and their large customer base of over 250 companies stretches from North to South India. They offer a range of products from material sciences to life sciences software and are an experienced re-seller of scientific software solutions, with extremely attractive offerings for educational institutions. They are a results oriented organization with a very clear goal to work closely with customers and help them to reach their goals and objectives, which aligns very well with BioSolveIT's working philosophy!

Even now, in the early stages of our partnership, our involvement with Apsara Innovations is very fruitful with them having already successfully supplied and supported 7 different customers with BioSolveIT products. Including NIPER, Chandigarh, St. Antony's College, Shillong and Sir MVIT, Bangalore. Ashok Betraj, CEO of Apsara Innovations, commented that "we are very satisfied with the impact of FlexX in India and other BioSolveIT products". Apsara Innovations have 3 dedicated people headed by a Solutions Manager to handle the technical support, demonstrations, training and sales of BioSolveIT software. They have been fully trained in BioSolveIT products and are very enthusiastic to help and extremely supportive.

All interested parties in evaluating or obtaining information about BioSolveIT software for India should contact Girinath G. Pillai at Apsara Innovations.

You can view previous topics of tips'n'tricks here. If you have any questions or know of any tips'n'tricks yourself that you would like to share with the BioSolveIT user community, we would appreciate your input at support@BioSolveIT.de.