29 July 2020

Digital design of molecules and formulations

Organised by:

SCI and proudly supported by the Chemistry Council Innovation Committee

Online webinar - 14:00-15:30 (BST)

Registration Closed

This event is no longer available for registration.


At the start of any product development, the question of which chemicals/materials to use is always raised. The two approaches available are to look for a wholly new molecule, or to achieve the desired performance by combining several chemicals. Either route can now be carried out more thoroughly and quickly using digital systems. Computer models of molecules (on their own and in combination) enable the prediction of properties and chemical and biological activity. They have increased in sophistication and accuracy over the last few decades and the power of computers allow more precision and details in the models.

This will be the first webinar in a new series on digital design, which will explore the development journey for chemical products – focussing on the enabling technologies which are most critical for increasing productivity in chemistry-using businesses, both now and in the future.


Attendance at this webinar series is welcomed from scientists and engineers in industry and academia with experience in developing and implementing digital solutions, as well as researchers and technology directors with an interest in leveraging new technologies to increase productivity in their organisation.


Caroline Low, Drug Design Consultant

Digital drug design: learnings and opportunities

Using computers to model molecules and their biological properties has a long history within the pharmaceutical industry. High throughput virtual screening of large chemical libraries, or “scaffold-hopping” from one chemotype to another, are now routinely employed to find chemical starting points for tackling biological problems. Structure-based design methods optimise interactions of small molecules with proteins. These are coupled with a variety of other in silico techniques, used to model important physicochemical properties of molecules, that are important for developing drug-like molecules. The talk will be illustrated by a case history in early drug discovery that highlights a number of these approaches, many of which are equally applicable to other chemical fields.

Dr Antony Williams, Cheminformatician, US Environmental Protection Agency (EPA)

US-EPA Chemicals Dashboard and Applications to Digital Design of Molecules

The Chemicals Dashboard is a free web-based application from the United States Environmental Protection Agency that provides various types of data for ~900,000 chemicals. These data include physicochemical properties, in vivo and in vitro toxicity data and information regarding the presence of chemicals in commercial products, including formulation data where available. The dashboard allows for sourcing of data associated with singleton chemicals or a batch mode for downloading data for thousands of chemicals at a time. This presentation will provide an overview of the Dashboard, the myriad of data sources underpinning the application and potential applications of the dashboard.


Welcome and introduction
Dr Phil Souter, Associate Director, R&D Fabric & Home Care, P&G


Digital drug design: learnings and opportunities
Dr Caroline Low, Drug Design Consultant

US-EPA Chemicals Dashboard and Applications to Digital Design of Molecules
Dr Antony Williams, Cheminformatician, US Environmental Protection Agency (EPA)
Facilitated Q&A
Meeting close

This webinar is free to attend

Become an SCI Member and save on this and future events

See Membership Options

Sign up as an Event Member to join this event. SCI Full or Student Members receive discounts on event registrations

Booking Process/Deadlines

Booking terms and conditions



Conference Team

Tel: +44 (0)20 7598 1561

Email: conferences@soci.org