Dear CCL users,
Schrödinger and CESCA have the pleasure of announcing a seminar on drugs design and Jaguar package which will be held at CESCA on October, 18th.
This seminar will focus on structure-based lead discovery, structure-based lead optimization and ligand-based design. Furthermore, the Schrödinger’s vision for future software solutions in drug discovery will be presented. In addition, an overview of Jaguar will be shown. Jaguar is a high-performance ab initio package for both gas and solution phase simulations, with particular strength in treating metal containing systems, making it the most practical quantum mechanical tool for solving real-world problems.
The main topics to be covered are the following:
§ Accurate docking and scoring for lead optimization
§ Introduction of Quantum Mechanics in protein/ligand docking
§ PHASE: A New Engine for Pharmacophore Perception, 3D QSAR Model Development, and 3D Database Screening
§ Overview of Jaguar: an ab inito electronic structure package
Schedule: 9.30 am-13.00 pm
Gran Capità, s/n (Edifici Annexus)
Attending is free, but it's necessary to register in advance by sending an email to secretaria++cesca.es.