Small world network strategies for studying protein structures and binding
Neil R. Taylor
Computational and Structural Biotechnology Journal
Volume No: 5, Issue: 6, February 2013, e201302006,http://dx.doi.org/10.5936/csbj.201302006
http://journals.sfu.ca/rncsb/index.php/csbj/article/view/csbj.201302006/223
PROLIX: Rapid Mining of Protein−Ligand Interactions in Large Crystal Structure Databases
Martin Weisel, Hans-Marcus Bitter, Francois Diederich, W. Venus So, and Rama Kondru
J. Chem. Inf. Model. 2012, 52, 1450−1461
http://dx.doi.org/10.1021/ci300034x
Rationalizing Tight Ligand Binding Through Cooperative Networks
Bernd Kuhn, Julian Fuchs, Michael Reutlinger, Martin Stahl and Neil R. Taylor
J. Chem. Inf. Model., 2011, 51 (12), pp 3180–3198
http://dx.doi.org/10.1021/ci200319e
A Medicinal Chemist’s Guide to Molecular Interactions
Caterina Bissantz, Bernd Kuhn and Martin Stahl
J. Med. Chem., 2010, 53 (14), pp 5061–5084
http://dx.doi.org/10.1021/jm100112j
Intramolecular Hydrogen Bonding in Medicinal Chemistry
Bernd Kuhn, Peter Mohr and Martin Stahl
J. Med. Chem., 2010, 53 (6), pp 2601–2611
http://dx.doi.org/10.1021/jm100087s
Small Molecule Conformational Preferences Derived from Crystal Structure Data. A Medicinal Chemistry Focused Analysis
Ken A. Brameld, Bernd Kuhn, Deborah C. Reuter, and Martin Stahl
J. Chem. Inf. Model., 2008, 48 (1), pp 1–24
http://dx.doi.org/10.1021/ci7002494
Chemical Fragment Spaces for de novo Design
Harald Mauser and Martin Stahl
J. Chem. Inf. Model., 2007, 47 (2), pp 318–324
http://dx.doi.org/10.1021/ci6003652
A Robust Clustering Method for Chemical Structures
Martin Stahl, Harald Mauser, Mark Tsui, and Neil R. Taylor
J. Med. Chem., 2005, 48 (13), pp 4358–4366
http://dx.doi.org/10.1021/jm040213p
Presentations
An Exploration of Network Hotspots and Cooperativity in Protein-Ligand Recognition
Neil R. Taylor, Desert Scientific Software, Sydney, Australia
Oral presentation Section 4-1: Protein Drug Discovery and Delivery Technology
PepCon-2012: Powerful Proteins and Peptides
March 23-25, 2012 Beijing International Convention Center,Beijing, China
Understanding Tight Binding Ligands Using Interaction Networks
Neil R. Taylor, Bernd Kuhn
abstract for oral presentation submitted to 8th AFMC International Medicinal Chemistry Symposium
Nov. 29 – Dec. 2, 2011, Keio Plaza Hotel, Tokyo, Japan
http://www.aimecs11.org/
An Exploration of Network Hotspots and Cooperativity in Protein-Ligand Recognition
Neil Taylor (Desert Scientific, Sydney, Australia)
Gordon Research Conference Computer Aided Drug Design 2011
The Impact of Computational Sciences along the Drug Discovery Process
Jul 17-22, 2011, Mount Snow Resort, Vermont, USA
http://www.grc.org/programs.aspx?year=2011&program=cadd
Computational strategies for lead finding and optimization in serine proteases
Bernd Kuhn, F Hoffmann-La Roche
Proteinase 2011 – from molecules to medicine
Apr. 2011, Novartis Pharma AG, Klybeck Site, Basel, Switzerland
http://www.rsc.org/ConferencesAndEvents/conference/alldetails.cfm?evid=106832
Scorpion: Using localized network descriptors to model cooperativity in protein-ligand binding
Neil R. Taylor PhD, Bernd Kuhn PhD
241st ACS National Meeting, Spring 2011, Anaheim, CA, March 27-31, 2011
http://abstracts.acs.org/chem/241nm/program/divisionindex.php?act=presentations&val=Drug+Discovery&ses=Drug+Discovery&prog=54110
Some cautionary notes on the use of protein X-ray structures for molecular modeling
Bernd Kuhn, F Hoffmann-La Roche
PSDI 2009, Basel, Switzerland, Nov. 2009
http://www.tcp-events.co.uk/psdi2009/program.html
Tools to drive structure quality improvement in protein-ligand complexes
Martin Saunders, GlaxoSmithKline
PSDI 2009, Basel, Switzerland, Nov. 2009
http://www.tcp-events.co.uk/psdi2009/program.html
High-throughput medicinal chemistry: A comparison of theoretical methods
Colin Edge, Alfonso Pozzan, GlaxoSmithKline
High Throughput Medicinal Chemistry II, Institute of Physics, London, 2006
http://www.mmsconferencing.com/pdf/htmc/c.edge.pdf
The Exploration of Protein Structure Data using Multiple Hierarchical Classification Schemes
Neil R. Taylor
MM 2004 – Joint Asia / Pacific Chapter MGMS Biomolecular Chemistry Division RACI Molecular Modellers
Sydney, Australia, 2004
http://www.pco.com.au/past_events.htm
Proasis2 – A Web-Based Protein Structure Database and Visualization System Linking Crystallography and Medicinal Chemistry Research
Neil R. Taylor
CHI Cystallography Conference, Boston, 2004
