Recent PELE Developments and Applications in Drug Discovery Campaigns

Computer simulation techniques are gaining a central role in molecular pharmacology. Due to several factors, including the significant improvements of traditional molecular modelling, the irruption of machine learning methods, the massive data generation, or the unlimited computational resources through cloud computing, the future of pharmacology seems to go hand in hand with in silico predictions. In this review, we summarize our recent efforts in such a direction, centered on the unconventional Monte Carlo PELE software and on its coupling with machine learning techniques. We also provide new data on combining two recent new techniques, aquaPELE capable of exhaustive water sampling and fragPELE, for fragment growing.

Automated summary

Computer simulation techniques are becoming increasingly important in molecular pharmacology. This review summarizes recent efforts in this direction, focusing on the unconventional Monte Carlo PELE software and its combination with machine learning techniques. New data on combining aquaPELE and fragPELE techniques are also provided for fragment growing and exhaustive water sampling.