Drug discovery and development requires the integration of multiple scientific and technological disciplines in chemistry and biology; such as biochemistry, molecular and systems biology, pharmaceutical chemistry, analytical chemistry, pharmacology, pharmaceutical toxicology, pharmaceutical technology and extensive use of information technology. The latter is increasingly recognised as Pharmacoinformatics. In this wide area, we are building a modular and scalable computational cloud based web platform to try to help researchers during the drug discovery and development pipeline. The Evias Web Platform is currently designed to efficiently perform Virtual Screening, aimed to identify commercially available lead-like and drug-like compounds to be acquired and tested. The same platform could also be adapted to be included in different stages of the R&D process, for example to help the analytical chemists in the identification of enantiomers and diasteroisomers by their chiroptical properties: by simulating in silico the electronic circular dichroism (ECD) or by applying Molecular Dynamics protocols to reproduce a chiral column environment.
PHARMACOINFORMATICS IN DRUG R&D PROCESS
CAROTTI, Andrea
2015
Abstract
Drug discovery and development requires the integration of multiple scientific and technological disciplines in chemistry and biology; such as biochemistry, molecular and systems biology, pharmaceutical chemistry, analytical chemistry, pharmacology, pharmaceutical toxicology, pharmaceutical technology and extensive use of information technology. The latter is increasingly recognised as Pharmacoinformatics. In this wide area, we are building a modular and scalable computational cloud based web platform to try to help researchers during the drug discovery and development pipeline. The Evias Web Platform is currently designed to efficiently perform Virtual Screening, aimed to identify commercially available lead-like and drug-like compounds to be acquired and tested. The same platform could also be adapted to be included in different stages of the R&D process, for example to help the analytical chemists in the identification of enantiomers and diasteroisomers by their chiroptical properties: by simulating in silico the electronic circular dichroism (ECD) or by applying Molecular Dynamics protocols to reproduce a chiral column environment.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
