Prof Edith Chan

My research interest covers all spectrum of Molecular Modelling, Computational Chemistry, Cheminformatics, Bioinformatics, Database management, and AI Machine Learning.

Computational Drug Design

Tel: 020 7679 6710
Email: edith.chan@ucl.ac.uk

Molecular Modelling

Molecular Modeling of IKK gamma and vFLIP
Inhibition of L-Threonine 3-dehydrogenase
Novel Scaffold for CLK
List of Student's projects

Cheminformatics and Databases

LigFrag - a database of protein side chain/ligand-fragment interactions
Ring Analysis in Drugs
ScaffoldGraph - an open-source library for the generation and analysis of molecular scaffold networks
LigNFam - in silco platform for drug repositioning

AI and Machine Learning

Classification of Protein-Binding sites Using a Spherical Convolutional Neural Network

Drug Discovery

ChemiBank - Lead Generation and Optimization

Academic Career

2018 - Deputy Head of Education, Div of Medicine, UCL
2022 - Professor, UCL
2019 - Senior Fellow, Higher Education Academy (SFHEA)
2009 - 2022 Fellow, UCL
1999 - 2008 Associate Director, Molecular Design, Inpharmatics/BioFocus, UK
1994 - 1999 Senior Research Scientist, Sanofi, USA
1991 - 1994 Senior Scentist, Italfarmaco, Italy
1991 - PhD, Cornell University, USA

Publications

Scott OB, Gu J, Chan AWE. Classification of Protein-Binding Sites Using a Shperical Convolutional Neural Network. Journal of Chemical Information & Modeling 2022, 62, 5383-5396.

Aldeghi M, Malhotra S, Selwood DL, Chan AWE. Two and Three-dimensional Rings in Drugs. Chemical Biology & Drug Design 2014, 83, 450-461.

Chan AWE, Laskowski RA, Selwood DL. Chemical fragments that hydrogen bond to Asp, Glu, Arg, and His side chains in protein binding sites. J Med Chem. 2010, 53, 3086-94.

Further publication information can be viewed at https://iris.ucl.ac.uk/iris/browse/profile?upi=AWECH28

Teaching

Drug Design - MSc and MRes

Established from 2010, this course is an in depth study of modern drug design methods from bioinformatics to molecular modeling and fragment based drug design. Sections on intellectual property and marketing provide a solid background for anyone considering a career in the pharmaceutical and health industries.

Links

Here is a list of commerical and academic software, databases and programs that we use. We are grateful that these organisations and their scientists grant us the permission to use them.

Software

Comprehensive:

*MOE (CCG) - Comprehensive computational software for Drug Discovery process

Molecular Modeling/Cheminformatics:

* Pipeline Pilot (Accelrys)- Comprehensive cheminformatics tools

* Cresset Field Technolgy - molecular Field technology

* GOLD (CCDC) - Protein-Ligand Docking

* YASARA (Yasara) - Modeling and SImulation

Accelrys Draw (Accelrys) - Chemical structure drawing tool, Tutorial

COOT - Crystallographic Object-Oriented Toolkit

Bioinformatics:

BioEdit - Biological sequence alignment editor