Disambiguation

Link to this page as: http://alexmclark.com

Alex Michael Clark, born in New Zealand, doctorate in Chemistry from the University of Auckland, lives in Montréal (Canada).

It's a common name, so if these stats don't match, you're looking for a different one.

Primary blog: Cheminformatics 2.0

Company page: Molecular Materials Informatics

Collaborative Drug Discovery Leadership (scroll down to my name)

ORCID: 0000-0002-3395-4666

Social Media: LinkedIn, Twitter

GitHub accounts repository list

Open Source:

• WebMolKit
• SketchEl2
• MolPress
• PDFBoxLite
• Mixtures
• BioAssay Template
• Bayesian Segment
• BioAssay/KNIME

• Philip J. Sandoval, Kimberley M. Zorn, Alex M. Clark, Sean Ekins, Stephen H. Wright: Assessment of Substrate Dependent Ligand Interactions at the Organic Cation Transporter OCT2 Using Six Model Substrates, Molecular Pharmacology 117 (2018) link
• Sean Ekins, Alex M. Clark, Alexander L. Perryman, Joel S. Freundlich, Alexandru Korotcov, Valery Tkachenko: Accessible Machine Learning Approaches for Toxicology, Computational Toxicology: Risk Assessment for Chemicals 1-29 (2018) link
• Alex M. Clark, Kimberley M. Zorn, Mary A. Lingerfelt, Sean Ekins: Developing Next Generation Tools for Computational Toxicology (Chapter 14), Computational Toxicology: Risk Assessment for Chemicals 363-387 (2018) link
• Daniel P. Russo, Kimberley M. Zorn, Alex M. Clark, Hao Zhu, Sean Ekins: Comparing Multiple Machine Learning Algorithms and Metrics for Estrogen Receptor Binding Prediction, Molecular Pharmaceutics 15, 4361-4370 (2018) link
• Thomas Lane, Daniel P. Russo, Kimberley M. Zorn, Alex M. Clark, Alexandru Korotcov, Valery Tkachenko, Robert C. Reynolds, Alexander L. Perryman, Joel S. Freundlich, Sean Ekins: Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery, Molecular Pharmaceutics 15, 4346-4360 (2018) link
• Sean Ekins, Alex M. Clark, Krishna Dole, Kellan Gregory, Andrew M. McNutt, Anna Coulon-Spektor, Charlie Weatherall, Nadia K. Litterman, Barry A. Bunin: Data Mining and Computational Modeling of High-Throughput Screening Datasets, Reporter Gene Assays 197-221 (2018) link
• Sean Ekins, Alex M. Clark, Christopher Southan, Barry A. Bunin, Antony J. Williams: Small-molecule Bioactivity Databases, High Throughput Screening Methods (Chapter 16) 344-371 (2016) link
• Sean Ekins, Anna Coulon-Spektor, Alex M. Clark, Krishna Dole, Barry A. Bunin: Collaborative drug discovery for More Medicines for Tuberculosis (MM4TB), Drug Discovery Today 22, 555-565 (2017) link
• Sean Ekins, Alexander L. Perryman, Alex M. Clark, Robert C. Reynolds, Joel S. Freundlich: Machine Learning Model Analysis and Data Visualization with Small Molecules Tested in a Mouse Model of Mycobacterium tuberculosis Infection (2014-2015), Journal of Chemical Information and Modeling 56, 1332-1343 (2016) link
• Alex M. Clark, Nadia K. Litterman, Janice E. Kranz, Peter Gund, Kellan Gregory, Barry A. Bunin: BioAssay templates for the semantic web, PeerJ Computer Science 2, e61 (2016) link
• Alex M. Clark, Sean Ekins, Krishna Dole: Open Source Bayesian Models. 3. Composite Models for Prediction of Binned Responses, Journal of Chemical Information and Modeling 56, 275-285 (2016) link
• Sean Ekins, Alex M. Clark, Stephen H. Wright: Making Transporter Models for Drug-Drug Interaction Prediction Mobile, Drug Metabolism and Disposition 43, 1642-1645 (2015) link
• Alex M. Clark: The Need for a Green Electronic Lab Notebook (Chapter 9), Green Chemistry Strategies for Drug Discovery 185-211 (2015) link
• Alex M. Clark, Sean Ekins: Open Source Bayesian Models. 2. Mining a 'Big Dataset' To Create and Validate Models with ChEMBL, Journal of Chemical Information and Modeling 55, 1246-1260 (2015) link
• Alex M. Clark, Krishna Dole, Anna Coulon-Spektor, Andrew M. McNutt, George Grass, Joel S. Freundlich, Robert C. Reynolds, Sean Ekins: Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets, Journal of Chemical Information and Modeling 55, 1231-1245 (2015) link
• Alex M. Clark, Antony J. Williams, Sean Ekins: Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data, Journal of Cheminformatics 7, 9 (2015) link
• Alex M. Clark: Cheminformatics: Mobile Workflows and Data Sources (Chapter 14), The Future of the History of Chemical Information (ACS Symposium Series 1164) 237-253 (2015) link
• Christopher A. Lipinski, Nadia K. Litterman, Christopher Southan, Antony J. Williams, Alex M. Clark, Sean Ekins: The parallel worlds of public and commercial bioactive chemistry data, Journal of Medicinal Chemistry 58, 2068-2076 (2015) link
• Barry A. Bunin, Nadia K. Litterman, Alex M. Clark: Hybrid machine-user learning system and process for identifying, accurately selecting and storing scientific data, US Patent #9594743 (2014) link
• Alex M. Clark, Sean Ekins, S. Joshua Swamidass, Nadia K. Litterman, Antony J. Williams: Bigger Data, Collaborative Tools and the Future of Predictive Drug Discovery, Journal of Computer Aided Molecular Design 28, 997-1008 (2014) link
• Alex M. Clark, Barry A. Bunin, Nadia K. Litterman, Stephan C. Schürer, Ubbo Visser: Fast and accurate semantic annotation of bioassays exploiting a hybrid of machine learning and user confirmation, PeerJ 524 (2014) link
• Alex M. Clark, Michael-Rock Goldsmith, Christopher Grulke, Antony J. Williams, Sean Ekins: Mobile modeling in the molecular sciences, McGraw-Hill Yearbook of Science and Technology (2014) link
• Alex M. Clark, Sean Ekins, Malabika Sarker: New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0, Journal of Cheminformatics 6, 38 (2014) link
• Sean Ekins, Richard Pottorf, Robert C. Reynolds, Antony J. Williams, Alex M. Clark, Joel S. Freundlich: Looking Back to the Future: Predicting in Vivo Efficacy of Small Molecules versus Mycobacterium tuberculosis, Journal of Chemical Information and Modeling 54, 1070-1082 (2014) link
• Alex M. Clark: Rendering Molecular Sketches for Publication Quality Output, Molecular Informatics 32, 291-301 (2013) link
• Sean Ekins, Alex M. Clark, Malabika Sarker: TB Mobile: a mobile app for anti-tuberculosis molecules with known targets, Journal of Cheminformatics 5, 13 (2013) link
• Sean Ekins, Chris L. Waller, Mary P. Bradley, Alex M. Clark, Antony J. Williams: Four disruptive strategies for removing drug discovery bottlenecks, Drug Discovery Today 18, 265-271 (2013) link
• Sean Ekins, Alex M. Clark, Antony J. Williams: Cheminformatics workflows using mobile apps, Chem-Bio Informatics Journal 13, 1-18 (2013) link
• Sean Ekins, Alex M. Clark, Antony J. Williams: Incorporating Green Chemistry Concepts into Mobile Chemistry Applications and Their Potential Uses, ACS Sustainable Chemistry and Engineering 1, 8-13 (2013) link
• Sean Ekins, Alex M. Clark, Antony J. Williams: Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration, Molecular Informatics 31, 585-597 (2012) link
• Alex M. Clark, Sean Ekins, Antony J. Williams: Redefining Cheminformatics with Intuitive Collaborative Mobile Apps, Molecular Informatics 31, 569-584 (2012) link
• Alex M. Clark: Accurate Specification of Molecular Structures: The Case for Zero-Order Bonds and Explicit Hydrogen Counting, Journal of Chemical Information and Modeling 52, 3149-3157 (2011) link
• Antony J. Williams, Sean Ekins, Alex M. Clark, J. James Jack, Richard L. Apodaca: Mobile apps for chemistry in the world of drug discovery, Drug Discovery Today 16, 928-939 (2011) link
• Alex M. Clark: Basic primitives for molecular diagram sketching, Journal of Cheminformatics 2, 8 (2010) link
• Alex M. Clark: 2D Depiction of Fragment Hierarchies, Journal of Chemical Information and Modeling, 50, 37-46 (2010) link
• Alex M. Clark, P. Labute: Detection and Assignment of Common Scaffolds in Project Databases of Lead Molecules, Journal of Medicinal Chemistry, 52, 469-483 (2009) link
• Alex M. Clark, Paul Labute: 2D Depiction of Protein−Ligand Complexes, Journal of Chemical Information and Modeling, 47, 1933-1944 (2007) link
• James H. Nettles, Jeremy L. Jenkins, Chris Williams, Alex M. Clark, Andreas Bender, Zhan Deng, John W. Davies, Meir Glick: Flexible 3D pharmacophores as descriptors of dynamic biological space, Journal of Molecular Graphics and Modelling, 26, 622-633 (2007) link
• Alex M. Clark, Paul Labute, Martin Santavy: 2D Structure Depiction, Journal of Chemical Information and Modeling, 46, 1107-1123 (2006) link
• Alex M. Clark, Clifton E.F. Rickard, Allen G. Oliver, L. James Wright, Warren R. Roper: Bis(N,N'-dimethylimidazol-2-ylidene)mercury chlorotriiodomercury dimethyl sulfoxide solvate, Acta Crystallographica, C56, 26 (2000) link
• Alex M. Clark, Clifton E.F. Rickard, Warren R. Roper, L. James Wright: Bromination and nitration reactions of metallated (Ru and Os) multiaromatic ligands and crystal structures of selected products, Journal of Organometallic Chemistry, 598, 262-275 (2000) link
• Alex M. Clark, Clifton E.F. Rickard, Warren R. Roper, Timothy J. Woodman, L. James Wright: Stepwise Conversion of an Osmium Trimethylstannyl Complex to a Triiodostannyl Complex and Nucleophilic Substitution Reactions at the Tin-iodine Bonds, Organometallics, 19, 1766-1774 (2000) link
• Parimal Paul, Robert D. Bolskar, Alex M. Clark, Christopher A. Reed: The origin of the 'spike' in the EPR spectrum of C₆₀^-, Chemical Communications, 1229-1230 (2000) link
• Martin A. Bennett, Alex M. Clark, Marı́a Contel, Clifton E.F. Rickard, Warren R. Roper, L. James Wright: Cyclometallated complexes of ruthenium and osmium containing the o-C₆H₄PPh₂ ligand, Journal of Organometallic Chemistry, 601, 299-304 (2000) link
• Alex M. Clark: Aryl Organometallic Compounds of Ruthenium and Osmium, Ph.D. Thesis (1999)
• Alex M. Clark, Clifton E.F. Rickard, Warren R. Roper, L. James Wright: Electrophilic Aromatic Substitution Reactions at the Phenyl Ring of the Chelated 2-(2'-Pyridyl)phenyl) Ligand Bound to Ruthenium(II) or Osmium(II), Organometallics, 18, 2813-2820 (1999) link
• Alex M. Clark, Clifton E.F. Rickard, Warren R. Roper, L. James Wright: 5-Bromination of an η²-8-Quinolyl Ligand Bound to Osmium(II) and Subsequent Lithiation and Derivatization of This Functionalized Ligand, Organometallics, 17, 4535-4537 (1998) link
• Alex M. Clark, Clifton E.F. Rickard, Warren R. Roper, L. James Wright: Osmium complexes containing either chelating or non-chelating 8-quinolyl ligands, Journal of Organometallic Chemistry, 619, 545-546 (1997) link
• Alex M. Clark, Clifton E.F. Rickard, Warren R. Roper, L. James Wright: Osmium nitrosyl complexes with osmium-tin bonds; Crystal structure of Os[Sn(p-tolyl)3](NO)(CO)2(PPh3), Journal of Organometallic Chemistry, 543, 543 (1997) link
• Alex M. Clark: Synthetic Approaches to Ruthenium and Osmium Stannyl Complexes, M.Sc. Thesis (1996)