Content
Presentations for which slides are available were categorized in one or more of the following topics:
- 3D-QSAR [4]
- ADMET [26]
- Bioinformatics [3]
- Bioisosters [4]
- Chemoinformatics [17]
- Compound alignment [1]
- Computational Chemistry [1]
- Data analysis [5]
- Data visualisation [1]
- Database analysis [1]
- Databases [1]
- De novo design [3]
- Descriptors [7]
- Docking [8]
- Drug discovery [16]
- Fragment based screening [2]
- Free Wilson analysis [1]
- GPCR [2]
- Genetic algorithms [2]
- HASH(0x35c66dc) [1]
- HASH(0x35c6880) [1]
- HASH(0x35c94b4) [1]
- HASH(0x35ca3e4) [1]
- HASH(0x35cc4fc) [1]
- HASH(0x35cc9a0) [1]
- HTS analysis [4]
- Hydrogen bonding [1]
- Lead finding [9]
- Lead optimisation [3]
- Library design [6]
- Model analysis [1]
- Model quality [5]
- Model validation [1]
- Natural products [1]
- Physical chemistry [6]
- Protein-Ligand [8]
- QSAR [42]
- QSAR automation [2]
- Reactions [1]
- SAR analysis [3]
- Similarity [6]
- Software [2]
- Toxicology [2]
- Virtual screening [14]
- Visualisation [1]
3D-QSAR
- Dick Cramer: Topomeric-CoMFA searching [Spring 2002]
- Dave Evans: Commercial 3D QSAR Methods: Phase and Catalyst Compared [Autumn 2006]
- Nick Stiefl: MaP: A 3D-QSAR technique based on the distribution of molecular surface properties - Applications, validation, and parameter settings [Spring 2003]
- Bernd Wendt: Novel procedures for 3D-QSAR analysis [Autumn 2007]
ADMET
- Paul Bamborough: Experiences with Docking, Scoring and QSAR [Spring 2001]
- Alan Beresford: In Silico Lead Optimisation: Will It Ever Fly? [Autumn 2002]
- David Clark: Rapid Calculation of Polar Molecular Surface Area and Application to the Prediction of Transport Phenomena [Spring 1999]
- Eric Clarke: Bioavailability: An agrochemical research perspective [Spring 2001]
- Mark Cronin: QSAR Prediction of Henry's Law Constant [Autumn 1999]
- Mark Cronin: Toxicity Prediction [Autumn 2000]
- Stephen Curry: Crystallographic analysis of drug binding to human serum albumin [Autumn 2007]
- Andy Davis: Robust Assessment of Statistical Significance in Quantitative Structure-Pharmacokinetic Relationships [Spring 2000]
- John Dearden: QSAR of the hERG channel [Autumn 2004]
- Tim Ebbels: Pattern Recognition and NMR Spectroscopy: a Tool for Investigation of Metabolic Responses to Toxins [Spring 2000]
- Claire Gavaghan: Practical considerations in using QSARs in pharmaceutical safety assessment [Spring 2007]
- Paul Gleeson: Target Affinity, ADMET & PhysChem Properties: The need for a better balance [Autumn 2007]
- Marcel de Groot: Predicting P450 Mediated Drug Metabolism [Spring 2000]
- Lowell H. Hall: ADME/Tox predictors based on topological structure representation [Spring 2005]
- Anne Hersey: ADME in-silico models - Tools for Drug Discovery [Autumn 2002]
- Chris Hunter: Solvent effects on molecular interactions [Spring 2008]
- Adam I. Ibrahim: Prediction of Drug Tissue-Distribution in Human and Rats [Spring 2004]
- Pete Kenny: Hydrogen Bonding [Autumn 2000]
- Chris Lipinski [slides: 1, 2]: Drug Structures and Properties, Past and Present. Can We Design Drugs with "Beautiful" Properties? [Spring 1999]
- Na'ngono Manga: QSAR Prediction of Human Drug Biotransformation [Spring 2002]
- John Mitchell: Computational Prediction of Aqueous Solubility [Spring 2010]
- Johannes Reynisson: Benchmarking the reliability of QikProp. Correlation between experimental and predicted values [Spring 2007]
- Mike Sutcliffe: Modelling the hERG potassium channel: activation, inactivation and drug binding [Spring 2007]
- John Topliss: A QSAR Model For Drug Human Oral Bioavailability [Spring 2002]
- Han van de Waterbeemd: ADME/tox tools: Wishlist for the next generation [Autumn 2002]
- Matt Wood: Construction of QSAR models for passive permeability from a Parallel Artificial Membrane Permeability Assay (PAMPA) dataset [Spring 2004]
Bioinformatics
- Patricia Bento: Exploring the property space of bioactive peptides [Autumn 2010]
- Darren Flower: QSAR in prediction of T-cell epitopes [Spring 2002]
- Bruck Taddese: Bioinformatics and modeling of putative plant GPCRs [Autumn 2009]
Bioisosters
- Mike Devereux: An ab initio fragment database for use predicting replacements in drug design [Autumn 2006]
- Xiao Lewell: Drug rings database [Autumn 2005]
- Mark Mackey: Bioisosteric replacement using molecular fields [Autumn 2008]
- Markus Wagener: The Quest for Bioisosteric replacements [Autumn 2005]
Chemoinformatics
- Kristian Birchall: Extracting SARs using a Multi-Objective SMARTS Evolutionary System [Autumn 2006]
- Mike Bodkin: A Stitch in KNIME Saves Nine: Strategies for Design in Medicinal Chemistry [Autumn 2010]
- John Bradshaw: How much Chemistry does your Computer Know? [Spring 2000]
- Nathan Brown: Bacchus: Breeding Activity-Clustered Chemical Hyperstructures [Spring 2002]
- John Delaney: Modern agrochemical research - A missed opportunity for drug discovery? [Autumn 2006]
- Mike Devereux: An ab initio fragment database for use predicting replacements in drug design [Autumn 2006]
- Peter Ertl: Quest for the Rings - In Silico Exploration of theRing Universe to Identify Novel Bioactive Heteroaromatic Scaffolds [Autumn 2006]
- Eleanor Gardiner: Cluster representation using reduced graphs [Spring 2007]
- Mike Hann: Computational Chemistry - twenty odd years of what we still can't do [Spring 2006]
- Brian Hudson: Application of the TREPAN Rule Extraction Method to Chemoinformatic Data [Autumn 2003]
- Peter Hunt: Transformation vectors in drug optimisation [Spring 2007]
- Mark Johnson: Specifying and Searching for Ring System and Functional Group Environments Using Concepts of Molecular Equivalence Analysis [Spring 2004]
- Alexey Lagunin: Recent Developments in the PASS approach [Autumn 2003]
- Jos Lommerse: SeeSAR, an automated SAR analysis tool based on pairwise comparisons [Autumn 2007]
- Tudor Oprea: The design of lead like combinatorial libraries [Spring 2001]
- Will Pitt: Chemoinformetrics at UCB [Autumn 2005]
- David Whitley: Molecular Surface Property Graphs [Autumn 2004]
Compound alignment
- James Mills: SLATE: a method for the superpositon of flexible ligands [Autumn 1999]
Computational Chemistry
- Mike Hann: Computational Chemistry - twenty odd years of what we still can't do [Spring 2006]
Data analysis
- Nathan Brown: Bacchus: Breeding Activity-Clustered Chemical Hyperstructures [Spring 2002]
- Andrew Leach: The Effects of Structural Changes on Molecular Properties: Matched Molecular Pair Analysis as a Tool for Lead Optimisation [Spring 2008]
- Jos Lommerse: SeeSAR, an automated SAR analysis tool based on pairwise comparisons [Autumn 2007]
- Ian Nabney: Data Visualisation and Chemometrics [Autumn 2003]
- Hina Patel: Knowledge based de novo design using reaction vectors [Spring 2008]
Data visualisation
- Ian Nabney: Data Visualisation and Chemometrics [Autumn 2003]
Database analysis
- John W. Liebeschuetz: Insight into molecular geometry and interactions using small molecule crystallographic data [Spring 2009]
Databases
- Anne Hersey: ChEMBLDB - A Resource for Drug Discovery [Autumn 2010]
De novo design
- Krisztina Boda: SynSPROUT: A tool for generating synthetically accessible ligands by De Novo design [Autumn 2001]
- Michael Briggs: Design and Synthesis of Novel Paraherquamide Analogues as Potential Endectocides [Autumn 2001]
- Hina Patel: Knowledge based de novo design using reaction vectors [Spring 2008]
Descriptors
- Andreas Bender: Molecular Similarity - Approaches, Advances and Illusions [Autumn 2005]
- Eleanor Gardiner: Cluster representation using reduced graphs [Spring 2007]
- Peter Hunt: Transformation vectors in drug optimisation [Spring 2007]
- Jens Loesel: IAFs - Empirical Descriptors for non-Covalent Interactions [Spring 1999]
- Jamie Platts: Rapid, Automated Prediction of Abraham LSER Descriptors [Autumn 1999]
- Nick Stiefl: MaP: A 3D-QSAR technique based on the distribution of molecular surface properties - Applications, validation, and parameter settings [Spring 2003]
- Bernd Wendt: Novel procedures for 3D-QSAR analysis [Autumn 2007]
Docking
- Paul Bamborough: Experiences with Docking, Scoring and QSAR [Spring 2001]
- Linda Hirons: Inverse structure based design [Spring 2008]
- Peter Johnson: LASSO - ligand activity by surface similarity order: a new tool for ligand based virtual screening applied to 18 million structures [Spring 2008]
- Oliver Korb: Ensemble Docking Revisited [Autumn 2009]
- Dave Morley: rDock: A virtual screening platform for hit identification and lead optimisation [Spring 2003]
- Simon Teague: Failure of Rigid Receptor Hypothesis (Part 1) [Spring 1999]
- Simon Teague: Failure of Rigid Receptor Hypothesis (Part 2) [Spring 1999]
- Francesca Toschi: The computational investigation of protein/ligand complexes: ligand binding induced-fit [Spring 2003]
Drug discovery
- Krisztina Boda: SynSPROUT: A tool for generating synthetically accessible ligands by De Novo design [Autumn 2001]
- Michael Briggs: Design and Synthesis of Novel Paraherquamide Analogues as Potential Endectocides [Autumn 2001]
- Tim Clark: High Throughput Virtual Screening [Spring 1999]
- Mike Devereux: An ab initio fragment database for use predicting replacements in drug design [Autumn 2006]
- Peter Ertl: Enhancement of hit rate in high throughput screening by using fragment-based substructure analysis [Autumn 2001]
- Mike Hann: What makes a good lead? [Autumn 2001]
- Chris Higgs: Hit-finding Against GPCR Targets: Discovery of Potent MCH-1 Receptor Antagonists by Virtual Screening [Spring 2004]
- Dave Livingstone: Improving lead discovery from Natural Products [Autumn 1999]
- Peter Lockey: Assay Design and Quality Control in HTS and Lead Optimisation [Autumn 2001]
- Jeff Morris: Some Expectations from HTS [Spring 1999]
- Tudor Oprea: The design of lead like combinatorial libraries [Spring 2001]
- Daniel F. Ortwine: Modelling on the Web: Enabling Chemists to Pursue Drug Design Calculations [Spring 2004]
- Stephen Pickett: Establishing a Successful Virtual Screening Strategy [Autumn 2001]
- Graeme Robb: Hypothesis-driven drug design using wiki-based collaborative tools [Spring 2009]
- Kim Watson: Diabetes and Computer Aided Inhibitor Design [Spring 2000]
- Tony Wood: Challenges and opportunities for drug design [Spring 2009]
Fragment based screening
- Ijen Chen: Design of fragment libraries - Status and challenges [Autumn 2008]
- James Lumley: NMR and Virtual Screening for Hepatitis-C NS5b Polymerase Inhibitors [Autumn 2008]
Free Wilson analysis
- Val Gillet: Designing Arrays Optimised on Multiple Properties [Autumn 2007]
GPCR
- Bruck Taddese: Bioinformatics and modeling of putative plant GPCRs [Autumn 2009]
- Ben Tehan: SBDD and Biophysical Screening for GPCRs [Spring 2010]
Genetic algorithms
- Val Gillet: Combinatorial Libraries to Optimise Diversity and Physical Properties [Spring 1999]
- Val Gillet: Designing Arrays Optimised on Multiple Properties [Autumn 2007]
HASH(0x35c66dc)
- Steve St-Gallay: WizePairZ A Novel Algorithm to Identify, Encode and Exploit Matched Molecular Pairs with Unspecified Cores and Application to Medicinal Chemistry [Spring 2011]
HASH(0x35c6880)
- Richard Bryce: Physics-based scoring functions for protein-ligand interactions [Spring 2011]
HASH(0x35c94b4)
- Jameed Hussain: BioDig ADME: Using matched molecular pairs to find structural changes to improve your compounds ADME properties [Spring 2011]
HASH(0x35ca3e4)
- Richard Wilson: Generative Models of Chemical Structure [Spring 2011]
HASH(0x35cc4fc)
- Alex Harding: pKa prediction from ab initio bond lengths [Spring 2011]
HASH(0x35cc9a0)
- Rob Young: Hydrophobicity, Solubility and Aromaticity: New Standards for Drug Discovery [Spring 2011]
HTS analysis
- John Delaney: What have we learnt about using HT screening as a source of agrochemical leads? [Spring 2001]
- Gavin Harper: QSAR's using HTS data [Autumn 2000]
- Gavin Harper: Successes and pitfalls in the data mining of HTS data [Spring 2004]
- David Wood: The use of kernel discrimination algorithms in virtual screening [Spring 2007]
Hydrogen bonding
- Chris Hunter: Solvent effects on molecular interactions [Spring 2008]
Lead finding
- Peter Ertl: Enhancement of hit rate in high throughput screening by using fragment-based substructure analysis [Autumn 2001]
- Mike Hann: What makes a good lead? [Autumn 2001]
- Gavin Harper: Successes and pitfalls in the data mining of HTS data [Spring 2004]
- Peter Lockey: Assay Design and Quality Control in HTS and Lead Optimisation [Autumn 2001]
- Mark Mackey: Structureless virtual screening for novel small molecule leads [Spring 2003]
- Dave Morley: rDock: A virtual screening platform for hit identification and lead optimisation [Spring 2003]
- Tudor Oprea: The design of lead like combinatorial libraries [Spring 2001]
- Stephen Pickett: Establishing a Successful Virtual Screening Strategy [Autumn 2001]
- David Wood: The use of kernel discrimination algorithms in virtual screening [Spring 2007]
Lead optimisation
- Nick Barton: A Sparse Approach to Lead Optimisation [Autumn 2010]
- Alan Beresford: In Silico Lead Optimisation: Will It Ever Fly? [Autumn 2002]
- Peter Hunt: Transformation vectors in drug optimisation [Spring 2007]
Library design
- Roger Crossley: GPCR receptors : Variations on a theme [Autumn 2002]
- Geoff Downs: Using Markush search methods for fast calculation of properties in combinatorial libraries [Autumn 2005]
- Val Gillet: Combinatorial Libraries to Optimise Diversity and Physical Properties [Spring 1999]
- Val Gillet: Designing Arrays Optimised on Multiple Properties [Autumn 2007]
- Celine Lebailly: A fast exchange algorithm for designing focused library design in lead optimisation [Spring 2003]
- Trudie Wright: Multiobjective Optimisation of Combinatorial Libraries [Spring 2003]
Model analysis
- Craig Bruce: QSAR modeller seeks meaningful relationship [Autumn 2008]
Model quality
- Robert Brown: Quantifying Model Errors Using Similarity to Training Data [Spring 2010]
- Peter Gedeck: QSAR - how good can it get? [Spring 2005]
- Evgueni Kolossov: The quality of QSAR models: myth and reality [Spring 2005]
- Robert Stanforth: A QSAR Model's Domain of Applicability: Quantitative Measure of Distance from the Domain [Spring 2005]
- Alex Tropsha: Quizzing QSAR models: truth or dare? [Spring 2005]
Model validation
- Andreas Bender: From Single-Target Models to Multiple-Target Models - Extrapolating in Target Space Using Proteochemometrics Approaches [Autumn 2010]
Natural products
- Dave Livingstone: Improving lead discovery from Natural Products [Autumn 1999]
Physical chemistry
- Mike Abraham: Prediction of physical chemical and biological processes from structure using LFER methodology [Spring 2001]
- Kei Enomoto: Application of Linear Solvation Energy Relationships to the Prediction of Physico-Chemical Properties of Agrochemicals [Autumn 2002]
- Richard Lloyd: High Throughput Aqueous Drug Solubility by Laser Nephelometry [Spring 2000]
- John Mitchell: Computational Prediction of Aqueous Solubility [Spring 2010]
- Johannes Reynisson: Benchmarking the reliability of QikProp. Correlation between experimental and predicted values [Spring 2007]
- Derek Reynolds: Rapid physicochemical profiling [Spring 2001]
Protein-Ligand
- Paul Bamborough: Design of kinase inhibitors [Spring 2009]
- Richard Jackson: A new probabilistic model for binding site similarity analysis: Applications in understanding ligand cross-reactivity and the functional classification of the protein kinase family [Autumn 2008]
- John W. Liebeschuetz: Insight into molecular geometry and interactions using small molecule crystallographic data [Spring 2009]
- Arthur McGready: Vicinity Analysis: A Novel Computational Method for Analysing Protein Ligand Binding Sites [Autumn 2005]
- Steven Muskal: Using receptor-site and protein structural similarity to generate new matter ideas [Spring 2009]
- Dave Ritchie [slides: 1, 2]: Protein Docking and Molecular Shape Recognition using Polar Fourier Correlations [Spring 2006]
- Simone Sciabola: FLAP: Fingerprints for Ligands and Proteins [Autumn 2005]
- Francesca Toschi: The computational investigation of protein/ligand complexes: ligand binding induced-fit [Spring 2003]
QSAR
- Mike Abraham: Prediction of physical chemical and biological processes from structure using LFER methodology [Spring 2001]
- Andreas Bender: From Single-Target Models to Multiple-Target Models - Extrapolating in Target Space Using Proteochemometrics Approaches [Autumn 2010]
- Rob Brown: Recursive Partitioning [Autumn 2000]
- Rob Brown: RP in Virtual Screening / Data Analysis [Spring 2002]
- Robert Brown: Quantifying Model Errors Using Similarity to Training Data [Spring 2010]
- Craig Bruce: QSAR modeller seeks meaningful relationship [Autumn 2008]
- Frank Burden: Methods for Simulating Combinatorial Discovery: Novel QSAR Methods for Exploring Chemical Space [Autumn 1999]
- David Clark: Rapid Calculation of Polar Molecular Surface Area and Application to the Prediction of Transport Phenomena [Spring 1999]
- Dick Cramer: Topomeric-CoMFA searching [Spring 2002]
- Mark Cronin: QSAR Prediction of Henry's Law Constant [Autumn 1999]
- Andy Davis: Robust Assessment of Statistical Significance in Quantitative Structure-Pharmacokinetic Relationships [Spring 2000]
- John Dearden: QSAR of the hERG channel [Autumn 2004]
- Mark Earll: Getting better Y's for QSAR [Autumn 2004]
- Philip Evans: Multivariate Analysis of GPCRs [Spring 2005]
- Dave Evans: Commercial 3D QSAR Methods: Phase and Catalyst Compared [Autumn 2006]
- Darren Flower: QSAR in prediction of T-cell epitopes [Spring 2002]
- Martyn Ford: Hits or Misses? - Selecting Compounds for Gene Family Targeted High Throughput Screening [Autumn 2003]
- Claire Gavaghan: Practical considerations in using QSARs in pharmaceutical safety assessment [Spring 2007]
- Peter Gedeck: QSAR - how good can it get? [Spring 2005]
- Lowell H. Hall: ADME/Tox predictors based on topological structure representation [Spring 2005]
- Gavin Harper: QSAR's using HTS data [Autumn 2000]
- Anne Hersey: ADME in-silico models - Tools for Drug Discovery [Autumn 2002]
- Adam I. Ibrahim: Prediction of Drug Tissue-Distribution in Human and Rats [Spring 2004]
- Eric Jamois: Analysis of Multiple QSAR Models - A Basis for Experimental Design [Spring 2002]
- Pranas Japertas: Automated Approaches to QSAR Model Building [Autumn 2003]
- Pete Kenny: Hydrogen Bonding [Autumn 2000]
- Evgueni Kolossov: The quality of QSAR models: myth and reality [Spring 2005]
- David E Leahy: Meta QSAR [Autumn 2009]
- Chris Lipinski [slides: 1, 2]: Drug Structures and Properties, Past and Present. Can We Design Drugs with "Beautiful" Properties? [Spring 1999]
- David J Livingstone: The use of F statistics in regression models from large pools of variables [Autumn 2006]
- Na'ngono Manga: QSAR Prediction of Human Drug Biotransformation [Spring 2002]
- John Mitchell: Computational Prediction of Aqueous Solubility [Spring 2010]
- Sean O'Brien: Quantum Molecular Similarity and QSAR (Part 2) [Autumn 1999]
- Jamie Platts: Rapid, Automated Prediction of Abraham LSER Descriptors [Autumn 1999]
- Paul Popelier: Quantum Molecular Similarity and QSAR (Part 1) [Autumn 1999]
- Robert Stanforth: A QSAR Model's Domain of Applicability: Quantitative Measure of Distance from the Domain [Spring 2005]
- Nick Stiefl: MaP: A 3D-QSAR technique based on the distribution of molecular surface properties - Applications, validation, and parameter settings [Spring 2003]
- John Topliss: A QSAR Model For Drug Human Oral Bioavailability [Spring 2002]
- Alex Tropsha: Quizzing QSAR models: truth or dare? [Spring 2005]
- Matthew Trotter: Support Vector Machines and their Possible Application in QSAR [Spring 2000]
- Bernd Wendt : Mining Public-Source Databases For Structure-Activity Relationships [Autumn 2009]
- Matt Wood: Construction of QSAR models for passive permeability from a Parallel Artificial Membrane Permeability Assay (PAMPA) dataset [Spring 2004]
QSAR automation
- David E Leahy: Automating QSAR Modelling [Autumn 2007]
- Olga Obrezanova: Gaussian Processes: A method for automatic QSAR modelling of ADME properties? [Autumn 2007]
Reactions
- Jon Goodman: Change we can believe in: What is your reaction? [Spring 2008]
SAR analysis
- Francis Atkinson: The SAR Toolkit: simple tools for the analysis of Structure-Activity Relationships [Autumn 2007]
- Kristian Birchall: Extracting SARs using a Multi-Objective SMARTS Evolutionary System [Autumn 2006]
- Jos Lommerse: SeeSAR, an automated SAR analysis tool based on pairwise comparisons [Autumn 2007]
Similarity
- Andreas Bender: Molecular Similarity - Approaches, Advances and Illusions [Autumn 2005]
- Robert Glenn: Virtual screening: The King (quite often) has no clothes [Spring 2006]
- Sean O'Brien: Quantum Molecular Similarity and QSAR (Part 2) [Autumn 1999]
- G. Papadatos: How similar is similar? A study of the similarity principle using molecular fingerprints in the context of lead optimisation [Spring 2009]
- Paul Popelier: Quantum Molecular Similarity and QSAR (Part 1) [Autumn 1999]
- Peter Willett: New similarity-based approaches for virtual screening [Spring 2005]
Software
- Daniel F. Ortwine: Modelling on the Web: Enabling Chemists to Pursue Drug Design Calculations [Spring 2004]
- Nick Tomkinson: Practical applications of PipelinePilot [Autumn 2004]
Toxicology
- Steven J. Enoch: Chemical category formation using electrophilic reaction chemistry principles to predict toxicity [Spring 2009]
- Tony Wood: Challenges and opportunities for drug design [Spring 2009]
Virtual screening
- Andreas Bender: Molecular Similarity - Approaches, Advances and Illusions [Autumn 2005]
- Jas Bhachoo: Large-scale systematic analysis of 2D fingerprint methods and parameters to improve virtual screening enrichments [Autumn 2010]
- Rob Brown: RP in Virtual Screening / Data Analysis [Spring 2002]
- Tim Clark: High Throughput Virtual Screening [Spring 1999]
- Eleanor Gardiner: Cluster representation using reduced graphs [Spring 2007]
- Robert Glenn: Virtual screening: The King (quite often) has no clothes [Spring 2006]
- Peter Johnson: LASSO - ligand activity by surface similarity order: a new tool for ligand based virtual screening applied to 18 million structures [Spring 2008]
- Miriam Lopez-Ramos: HPPD: ligand and target based virtual screening on an herbicide target [Autumn 2009]
- Mark Mackey: Structureless virtual screening for novel small molecule leads [Spring 2003]
- Dave Morley: rDock: A virtual screening platform for hit identification and lead optimisation [Spring 2003]
- Jeff Morris: Some Expectations from HTS [Spring 1999]
- Juliette Pradon: A New Approach for Chemotype Enrichment in Ligand Based Design [Autumn 2010]
- Peter Willett: New similarity-based approaches for virtual screening [Spring 2005]
- David Wood: The use of kernel discrimination algorithms in virtual screening [Spring 2007]
Visualisation
- Francis Atkinson: The SAR Toolkit: simple tools for the analysis of Structure-Activity Relationships [Autumn 2007]