Field-based virtual screening:
New trends to increase the chemical diversity of your leads
Date: May 30, 2018
Time: 9am PDT/12pm EDT/4pm UTC
Format: 40 minutes with 10 minutes live Q&A
Chemical diversity of compounds in a lead discovery project is critical for a successful hit identification. Computational chemistry methods can significantly reduce the experimental costs in early stages of a drug development project by filtering out unsuitable candidates and discovering new chemical matter.
In this webinar we will present the latest advances in virtual screening tools and how they can help you find better leads in your projects.
Attend this webinar to learn:
- How computational chemistry can be used to find new scaffolds in a lead discovery project
- The value of considering electrostatic, steric and hydrophobic fields when performing molecular alignment and virtual screening
- The importance of finding chemical diversity using in-silico technologies
- Current applications of ligand-based drug design
Enric Herrero, PhD
Join computational chemistry experts Enric Herrero, Ph.D, co-founder and Chief Technology Officer of Pharmacelera; and Alessandro Deplano, Ph.D., Medicinal and Computational Chemist at Pharmacelera.
Pharmacelera uses accurate 3D molecular descriptors that combine hydrophobic, electrostatic and steric interaction fields using semi-empirical quantum-mechanical (QM) computations to select those compounds with more chances to become a drug from libraries containing millions of compounds.
The speakers will present study about the impact of field-based methods in molecular alignment, highlighting its importance in 3D similarity measurements and pharmacophore elucidation in in-silico experiments. This study was performed using more than 1K crystallographic structures from AstraZeneca and the Cambridge Crystallographic Data Center and presented at the 2017 ACS National Meeting.
Finally, a set of usage scenarios of these tools in different phases of the lead discovery and lead optimization phases will be presented.
Who should attend:
- Computational chemists
- Medicinal chemists
- Research directors/managers or CSOs of small biotech companies involved in small molecule drug discovery
About Our Speakers
Enric Herrero, PhD, is the co-founder and Chief Technology Officer of Pharmacelera. He has 10+ years of experience in scientific software development and High-Performance Computing (HPC) and worked for 3 years at Intel Labs. He is now applying his know-how to bioinformatics and drug design in particular. Enric is the author of 14 patents and has published 15 papers in relevant international journals in the fields of computational chemistry, hardware design and HPC. Enric is the leader of the design and development of PharmScreen (an accurate virtual screening software package) and PharmQSAR (a 3D Quantitative-Structure-Relationship software package).
Alessandro Deplano, PhD, is a Medicinal and Computational Chemist at Pharmacelera. He has a strong medicinal chemistry background from his research on small molecules acting on pain pathways during his PhD. Afterwards, he deepened in Computer-Aided Drug Design at the American University of Washington DC and the University of Barcelona. He is now applying all this knowledge to further develop Pharmacelera's computational chemistry technology and deliver exceptional medicinal/computational chemistry services to customers and partners.
May 30, 2018 | 9am PST/12pm EST/4pm UTC
Alessandro Deplano, PhD