Towards dynamic pharmacophore models through the use of coarse grained molecular dynamic simulations

Towards dynamic pharmacophore models through the use of coarse grained molecular dynamic simulations

<p>Computer aided drug design (CADD) plays a crucial role in the drug discovery pipeline e.g. in virtual screening of chemical databases, <em>de novo</em> drug design, and lead optimization. Due to the increased numbers of protein structures elucidated, structure-based methods f...

Полное описание

Библиографические подробности
Главный автор:	Michelarakis, N
Другие авторы:	Sansom, M
Формат:	Диссертация
Опубликовано:	2019

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