Yesterday, the members of the CMD lab gathered once again with our colleagues from the CBDD group for our periodic technical meeting, this time at the Faculty of Pharmacy. The meeting featured a technical session focused on Free Energy (FEP/TI) Alchemical Calculations, where we explored different methodologies and shared insights on their applications. Additionally, researchers […]
Read More →A part of our group had the opportunity to attend the 2nd Reunió de Química Teòrica i Computacional (RQTC), organised by the Catalan Society of Chemistry (SCQ). The event took place on January 27–28 at the IEC, in the center of Barcelona. This meeting was a fantastic opportunity to engage in discussions and share research […]
Read More →We are excited to announce that we just released a new preprint titled “A novel bottom-up approach to find lead-compounds in billion-sized libraries“. In this work we used a hierarchy of computational methods to prospectively identify (and validate experimentally) 19 BRD4 (BD1) binders while throughly exploring the 1% most promising space of the Enamine REAL […]
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