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
Cheminformatics and Databases
- LigFrag - a database of protein side chain/ligand-fragment interactions
- Ring Analysis in Drugs
- LigNFam - in silco platform for drug repositioning
- Molecular Modeling of IKK gamma and vFLIP
- Inhibition of L-Threonine 3-dehydrogenase
- Novel Scaffold for CLK
- List of Student's projects
- ChemiBank - Lead Generation and Optimization
- Academic Career
- 2018 - Deputy Head of Education, Div of Medicine, UCL
- 2018 - Principal Fellow, WIBR, UCL
- 2009 - 2018 Senior Fellow, WIBR, 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
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
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.
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.
*MOE (CCG) - Comprehensive computational software for Drug Discovery process
* Pipeline Pilot (Accelrys)- Comprehensive cheminformatics tools
* Cresset Field Technolgy - molecular Field technology
* GOLD (CCDC) - Protein-Ligand Docking
* YASARA (Yasara) - Modeling and SImulation
COOT - Crystallographic Object-Oriented Toolkit
BioEdit - Biological sequence alignment editor
PyMOL - Open-source molecular graphics visualisation, PyMOL examples
RasMol - Molecular graphics visualisation
Swiss-Pdb Viewer - PDB viewer
Origin (OriginLab) - Data analysis, publication-quality graphing, and programming.
Codon usage database - Codon usage database
DrugBank - Drug/Target information
EBI - EBI home
ExPASy - ExPASy proteomics server
NCBI - NCBI home
PDB - Research Collaboratory for Structural Bioinformatics (RCSB)
PDBsum - Summaries and structural analyses of PDB data files
Swiss-Prot - Protein sequence and function
Mobyle@pasteur - codon calculation
UniProt - Protein sequence and function
NCBI Blast - Similarity between biological sequences
Optimizer - Optimize a DNA or protein sequence
phyre - Protein Homology/analogY Recognition Engine
RaCC - Rare Codon Calculator
Rare codon search (Bioline)
UK academic jobs (jobs.ac.uk)
* Commercial and require license. Otherwise, most software listed here is free to download for academic use.