In times of restructurings, more computation has to be accomplished by MedChems themselves. For software development, this prompts to acknowledge strong boundary conditions: -          MedChem core expertise is synthesis, so the learning barrier for new software must be absent, and results must be delivered in seconds. -          MedChems are 'pattern recognizers' (C. Lipinski), so good visualization is key - especially in 2D. -          We all need to communicate to colleagues, management, and customers. Therefore software must generate graphics, tables/reports with high aesthetics which seamlessly integrate into Office tools etc. Several years of research have now addressed these issues, and we are now ready to present a collection of tools we think are of high interest to MedChem staff. The software is a monolithic suite that supports for example drag&drop of almost anything, even 2D and 3D graphics into PowerPoint, Word etc. with a single click. Novel computational tasks included are: The popular affinity assessment �Hyde� � including its visualization of WHERE a molecule has room for improvement The industry standard scaffold replacer �ReCore� that � within seconds � gives proposals for iterative optimization respecting pharmacophores and/or synthesis vectors. 2D protein-ligand display (�PoseView�, recently also linked into the PDB website). The world's fastest full protein preparation which takes into account crystallographic ambiguities such as H-positions, and even tautomers on both protein and ligand side. Experience in several big pharmas revealed that the time won can be re-invested in core MedChem tasks. We will showcase example workflows highlighting successes plus take a glance at the science behind.

Computer lead optimization boosters for medicinal chemists

243rd National Meeting (2012)

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