Hit-optimization using target-directed dynamic combinatorial chemistry

These 10 features encode various types of interactions in quantum chemistry calculations of a solute molecule in PCM field, including the total energy of an.







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Enseignement facultatif pour les stagiaires de la formation continue. 4 enseignement valorisé par 2h eq. TD par projet encadré dans le service de l'enseignant.
Hit-optimization using target-directed dynamic combinatorial chemistry
Focusing on multi- objective optimisation, the authors tested several different neural network architectures and policy optimisation methods.



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