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.