List of works - Alex M Clark

2D Structure Depiction

2D depiction of fragment hierarchies

scientific article published on January 2010

2D depiction of protein-ligand complexes

scientific article published on 23 August 2007

2D structure depiction

scientific article published in May 2006

5-Bromination of an η2-8-Quinolyl Ligand Bound to Osmium(II) and Subsequent Lithiation and Derivatization of This Functionalized Ligand1

scholarly article by Alex M Clark et al published October 1998 in Organometallics

Accessible Machine Learning Approaches for Toxicology

scholarly article published 19 January 2018

Accurate specification of molecular structures: the case for zero-order bonds and explicit hydrogen counting

scientific article published on 8 December 2011

Aryl Organometallic Compounds of Ruthenium and Osmium

1999 doctoral thesis by Alex M. Clark at University of Auckland

Basic primitives for molecular diagram sketching ⬇️

scientific article published on October 5, 2010

Bigger data, collaborative tools and the future of predictive drug discovery

scientific article

BioAssay Templates for the semantic web

Bromination and nitration reactions of metallated (Ru and Os) multiaromatic ligands and crystal structures of selected products

Capturing mixture composition: an open machine-readable format for representing mixed substances

article

Chapter 9. The Need for a Green Electronic Lab Notebook

Cheminformatics workflows using mobile apps

Cheminformatics: Mobile Workflows and Data Sources

Comparing Multiple Machine Learning Algorithms and Metrics for Estrogen Receptor Binding Prediction

scientific article published on 28 August 2018

Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery

scientific article published on 19 April 2018

Creating champions for open source rare disease drug discovery with an app

Cyclometallated complexes of ruthenium and osmium containing the o-C6H4PPh2 ligand

scholarly article by Martin A. Bennett et al published April 2000 in Journal of Organometallic Chemistry

Detection and assignment of common scaffolds in project databases of lead molecules

scientific article

Ebola Virus Bayesian Machine Learning Models Enable New in Vitro Leads

scholarly article by Manu Anantpadma et al published 31 January 2019 in ACS Omega

Electrophilic Substitution Reactions at the Phenyl Ring of the Chelated 2-(2‘-Pyridyl)phenyl Ligand Bound to Ruthenium(II) or Osmium(II)

scholarly article by Alex M Clark et al published July 1999 in Organometallics

Exploiting machine learning for end-to-end drug discovery and development

article

Fast and accurate semantic annotation of bioassays exploiting a hybrid of machine learning and user confirmation

scientific article published on 14 August 2014

Flexible 3D pharmacophores as descriptors of dynamic biological space

scientific article published in March 2007

Four disruptive strategies for removing drug discovery bottlenecks

scientific article

Incorporating Green Chemistry Concepts into Mobile Chemistry Applications and Their Potential Uses

Looking back to the future: predicting in vivo efficacy of small molecules versus Mycobacterium tuberculosis

scientific article (publication date: 28 April 2014)

Machine Learning Model Analysis and Data Visualization with Small Molecules Tested in a Mouse Model of Mycobacterium tuberculosis Infection (2014-2015).

scientific article

Machine learning models identify molecules active against the Ebola virus in vitro

scientific article published on 20 October 2015

Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data

scientific article (publication date: 2015)

Mobile Apps for Green Chemistry

Mobile applications for life sciences: perspectives, limitations, and real examples

Mobile apps for chemistry in the world of drug discovery

scientific article published on 06 September 2011

Multiple Machine Learning Comparisons of HIV Cell-based and Reverse Transcriptase Data Sets

scientific article published on 26 February 2019

New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0

scientific article (publication date: 2014)

Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration ⬇️

scientific article (publication date: August 2012)

Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets

scientific article

Open Source Bayesian Models. 2. Mining a "Big Dataset" To Create and Validate Models with ChEMBL.

scientific article published on 3 June 2015

Open Source Bayesian Models. 3. Composite Models for Prediction of Binned Responses

scientific article published on 11 January 2016

Osmium complexes containing either chelating or non-chelating 8-quinolyl ligands

scholarly article by Alex M Clark et al published January 1997 in Journal of Organometallic Chemistry

Osmium nitrosyl complexes with osmium-tin bonds crystal structure of Os[Sn(p-tolyl)3](NO)(CO)2(PPh3)

scholarly article by Alex M Clark et al published September 1997 in Journal of Organometallic Chemistry

Parallel worlds of public and commercial bioactive chemistry data

scientific article

Redefining Cheminformatics with Intuitive Collaborative Mobile Apps ⬇️

scientific article (publication date: August 2012)

Rendering Molecular Sketches for Publication Quality Output

scientific article published on 8 March 2013

SCINDR - The SCience INtroDuction Robot that will Connect Open Scientists

scientific article published on 27 July 2016

TB Mobile: a mobile app for anti-tuberculosis molecules with known targets

scientific article (publication date: 6 March 2013)

The Next Frontier of Environmental Unknowns: Substances of Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs)

scientific article published on 9 May 2022

The origin of the ‘spike’ in the EPR spectrum of C60−

article

List of works by Alex M Clark

2D Structure Depiction

2D depiction of fragment hierarchies

2D depiction of protein-ligand complexes

2D structure depiction

5-Bromination of an η2-8-Quinolyl Ligand Bound to Osmium(II) and Subsequent Lithiation and Derivatization of This Functionalized Ligand1

Accessible Machine Learning Approaches for Toxicology

Accurate specification of molecular structures: the case for zero-order bonds and explicit hydrogen counting

Aryl Organometallic Compounds of Ruthenium and Osmium

Basic primitives for molecular diagram sketching ⬇️

Bigger data, collaborative tools and the future of predictive drug discovery

BioAssay Templates for the semantic web

Bromination and nitration reactions of metallated (Ru and Os) multiaromatic ligands and crystal structures of selected products

Capturing mixture composition: an open machine-readable format for representing mixed substances

Chapter 9. The Need for a Green Electronic Lab Notebook

Cheminformatics workflows using mobile apps

Cheminformatics: Mobile Workflows and Data Sources

Comparing Multiple Machine Learning Algorithms and Metrics for Estrogen Receptor Binding Prediction

Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery

Creating champions for open source rare disease drug discovery with an app

Cyclometallated complexes of ruthenium and osmium containing the o-C6H4PPh2 ligand

Detection and assignment of common scaffolds in project databases of lead molecules

Ebola Virus Bayesian Machine Learning Models Enable New in Vitro Leads

Electrophilic Substitution Reactions at the Phenyl Ring of the Chelated 2-(2‘-Pyridyl)phenyl Ligand Bound to Ruthenium(II) or Osmium(II)

Exploiting machine learning for end-to-end drug discovery and development

Fast and accurate semantic annotation of bioassays exploiting a hybrid of machine learning and user confirmation

Flexible 3D pharmacophores as descriptors of dynamic biological space

Four disruptive strategies for removing drug discovery bottlenecks

Incorporating Green Chemistry Concepts into Mobile Chemistry Applications and Their Potential Uses

Looking back to the future: predicting in vivo efficacy of small molecules versus Mycobacterium tuberculosis

Machine Learning Model Analysis and Data Visualization with Small Molecules Tested in a Mouse Model of Mycobacterium tuberculosis Infection (2014-2015).

Machine learning models identify molecules active against the Ebola virus in vitro

Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data

Mobile Apps for Green Chemistry

Mobile applications for life sciences: perspectives, limitations, and real examples

Mobile apps for chemistry in the world of drug discovery

Multiple Machine Learning Comparisons of HIV Cell-based and Reverse Transcriptase Data Sets

New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0

Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration ⬇️

Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets

Open Source Bayesian Models. 2. Mining a "Big Dataset" To Create and Validate Models with ChEMBL.

Open Source Bayesian Models. 3. Composite Models for Prediction of Binned Responses

Osmium complexes containing either chelating or non-chelating 8-quinolyl ligands

Osmium nitrosyl complexes with osmium-tin bonds crystal structure of Os[Sn(p-tolyl)3](NO)(CO)2(PPh3)

Parallel worlds of public and commercial bioactive chemistry data

Redefining Cheminformatics with Intuitive Collaborative Mobile Apps ⬇️

Rendering Molecular Sketches for Publication Quality Output

SCINDR - The SCience INtroDuction Robot that will Connect Open Scientists

TB Mobile: a mobile app for anti-tuberculosis molecules with known targets

The Next Frontier of Environmental Unknowns: Substances of Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs)

The origin of the ‘spike’ in the EPR spectrum of C60−