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nostrumbiodiscovery/pele_platform
nostrumbiodiscovery/pele_platform PublicWrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]
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carlesperez94/frag_pele
carlesperez94/frag_pele PublicFragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand conformational space
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BSC-CNS-EAPM/AdaptivePELE
BSC-CNS-EAPM/AdaptivePELE PublicAdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations
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nostrumbiodiscovery/modtox
nostrumbiodiscovery/modtox PublicIn silico platform to analize MD trajectories using metrics, clustering and machine&deep learning techniques
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martimunicoy/peleffy
martimunicoy/peleffy PublicThe peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
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ArticleAlerts
ArticleAlerts PublicGet the newest articles on your favourite fields daily. Be tuned!
Python 1
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