With LeadIT's fragment evolution capabilities users can grow known fragment hits to user selected receptor targeted interactions to efficiently transform leads into drug candidates. Alternatively propose molecules employing a different strategy of merging existing known ligand binders for a target. Or try linking together fragment binders found in different sub-pockets. Furthermore, performing scaffold replacements to bust any IP issues you may have is just as simple. The versatility and diversity of proposals to medicinal chemists is multi dimensional and not even limited to the billions of fragment combinations we ship with the tool.

BioSolveIT ships LeadIT with a sandbox fragment set, based on the DUD subset of ZINC. This allows you to play with all the functionality within LeadIT. Additionally, you may download a much more comprehensive fragment database created from 3.27 million molecules of the ZINC 'Lead Like' set. All compounds with unique Murcko scaffolds were taken into account. But there are no limitations with LeadIT, create your own fragment database with its built in shredding functionality. Many companies have already created, manipulated and conformationally enumerated fragments to successfully search their in-house data. If you fancy picking up this super playful tool just grab a copy.

With LeadIT it takes only a matter of seconds to explore a multitude of ideas on a project. MedChems and CompChems may just brainstorm over a cup of coffee in a one-on-one session or even on-the-fly within the design team meetings. Either way a slide show of possibilities is created on demand depending on the views and prerogatives of the project and chemists in question. Solutions generated in such collaborative approaches can be taken onto further stages of modeling and validation by potential synthesis, or – if desired – medicinal chemists may even be inclined to start working on these novel ideas that have been generated straight away.

Working closely together in such a manner allows project dependent information or properties of molecules (be they desirable or not) to be easily fed back into the design cycle creating an opportunity for a more trusting, talkative and productive relationship! The options for design are numerous and the choice is entirely up to the group in charge. LeadIT truly does empower MedChems and CompChems to work and think in different ways! For more information on collaborative approaches for design with LeadIT (e.g. through sharing projects via email) please contact us.

If a medicinal chemist is involved in the design process with their desired chemistry and selectively pick molecules from a slide show proposed by LeadIT they will begin to have a sense of ownership of the molecules from the start. The trust as well as fragments evolve with LeadIT so that chemists can perform reactions and not get the synthetic blues. Hence, the more molecules proposed in the realm of a chemist's synthetic capability, the more molecules are actually made. The chance of success rises with the increased number of diverse modeling-validated molecules being synthesized. You get 'diverse modeling validated' molecules made with LeadIT, best to experience the LeadIT success 'effect' for yourself. If you have any further wishes or remarks please get in touch with us here.

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.