Events

Drug Discovery: Roots and Wings 2021

17th December 2021

Drug Discovery: Roots and Wings is organized by the All India Institue of Medical Sciences, Delhi, India.

Agenda

Time (IST) Title Presenter
10:30am To be confirmed Professor T P Singh, AIIMS
11:30am An Introduction to Cresset Science and Technology: Rational Molecule Design Using Electrostatics Dr Anand Balupuri, Cresset
1:00pm Lunch
2:30pm To be confirmed Dr Tapasya Srivastava, Delhi University
3:00pm To be confirmed Professor Sonika Bhatnagar, NSUT
3:30pm Rapid Identification of Bioisosteres with Spark™ Dr Anand Balupuri, Cresset
5:00pm Close

Abstracts

An Introduction to Cresset Science and Technology: Rational Molecule Design Using Electrostatics

Computational methods offer an effective way to discover, design and optimize novel molecules, saving time, money, and resources. We will introduce Cresset science and technology  and give an overview of Flare™, Cresset’s comprehensive platform for ligand and structure-based design. We will demonstrate how Flare can help in new molecule design. You will learn how to explore protein-ligand interactions; modify or design a ligand in the context of the protein active site; perform docking to predict the binding mode of a ligand; and compute Electrostatic Complementarity™ maps and scores for a ligand based on its associated protein. 

Rapid Identification of Bioisosteres with Spark™

We will introduce Spark, Cresset’s scaffold hopping and bioisostere replacement tool. Spark helps medicinal and computational chemists generate innovative ideas for their drug discovery projects, escaping the boundaries of in-house or published prior art. We will demonstrate how to use Spark  to generate novel chemical diversity for your projects. You will learn how to use Spark to rapidly generate novel molecule cores and chemical series by means of scaffold hopping and R-group replacement experiments.

Register

Registration will close at 3:30pm IST on 16th December.