Eric J. Martin

According to our database, Eric J. Martin authored at least 25 papers between 2000 and 2026.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2026

Comparing massively-multitask regression algorithms for drug discovery.

Eric J. Martin, Xiang-Wei Zhu, Patrick Riley, Steven Kearnes, Ekaterina A. Sosnina, Li Tian, Chi-Ming Che, Zijian Wang, Ying Wei, Thomas M. Whitehead, Gareth John Conduit, Matthew D. Segall

J. Comput. Aided Mol. Des., December, 2026

2024

Compound Activity Prediction with Dose-Dependent Transcriptomic Profiles and Deep Learning.

William J. Godinez, Vladimir Trifonov, Bin Fang, Guray Kuzu, Luying Pei, W. Armand Guiguemde, Eric J. Martin, Frederick J. King, Jeremy L. Jenkins, Peter Skewes-Cox

J. Chem. Inf. Model., 2024

DeepSee: Multidimensional Visualizations of Seabed Ecosystems.

Adam Coscia, Haley M. Sapers, Noah Deutsch, Malika Khurana, John S. Magyar, Sergio A. Parra, Daniel R. Utter, Rebecca L. Wipfler, David W. Caress, Eric J. Martin, Jennifer B. Paduan, Maggie Hendrie, Santiago V. Lombeyda, Hillary Mushkin, Alex Endert, Scott Davidoff, Victoria J. Orphan

Proceedings of the CHI Conference on Human Factors in Computing Systems, 2024

2022

Design of potent antimalarials with generative chemistry.

William J. Godinez, Eric J. Ma, Alexander T. Chao, Luying Pei, Peter Skewes-Cox, Stephen M. Canham, Jeremy L. Jenkins, Joseph M. Young, Eric J. Martin, Armand Guiguemde

Nat. Mach. Intell., 2022

On the Choice of Active Site Sequences for Kinase-Ligand Affinity Prediction.

Jannis Born, Yoel Shoshan, Tien Huynh, Wendy D. Cornell, Eric J. Martin, Matteo Manica

J. Chem. Inf. Model., 2022

2021

Collaborative Profile-QSAR: A Natural Platform for Building Collaborative Models among Competing Companies.

Eric J. Martin, Xiang-Wei Zhu

J. Chem. Inf. Model., 2021

MAIP: a web service for predicting blood-stage malaria inhibitors.

Nicolas Bosc, Eloy Felix, Ricardo Arcila, David Mendez, Martin R. Saunders, Darren V. S. Green, Jason Ochoada, Anang A. Shelat, Eric J. Martin, Preeti Iyer, Ola Engkvist, Andreas Verras, James Duffy, Jeremy N. Burrows, J. Mark F. Gardner, Andrew R. Leach

J. Cheminformatics, 2021

Catching Jellies in Immersive Virtual Reality: A Comparative Teleoperation Study of ROVs in Underwater Capture Tasks.

Aviv Elor, Tiffany Thang, Benjamin Paul Hughes, Alison Crosby, Amy Phung, Everardo Gonzalez, Kakani Katija, Steven H. D. Haddock, Eric J. Martin, Benjamin Eric Erwin, Leila Takayama

Proceedings of the VRST '21: 27th ACM Symposium on Virtual Reality Software and Technology, Virtual Event / Osaka, Japan, December 8, 2021

2020

Biased Diversity for Effective Virtual Screening.

Eric J. Martin, Johanna M. Jansen

J. Chem. Inf. Model., 2020

2019

All-Assay-Max2 pQSAR: Activity Predictions as Accurate as Four-Concentration IC50s for 8558 Novartis Assays.

Eric J. Martin, Valery R. Polyakov, Xiang-Wei Zhu, Li Tian, Prasenjit Mukherjee, Xin Liu

J. Chem. Inf. Model., 2019

2017

Profile-QSAR 2.0: Kinase Virtual Screening Accuracy Comparable to Four-Concentration IC₅₀s for Realistically Novel Compounds.

Eric J. Martin, Valery R. Polyakov, Li Tian, Rolando C. Perez

J. Chem. Inf. Model., August, 2017

In silico generation of novel, drug-like chemical matter using the LSTM neural network.

Peter Ertl, Richard Lewis, Eric J. Martin, Valery R. Polyakov

CoRR, 2017

2015

FOCUS - Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists.

Nikolaus Stiefl, Peter Gedeck, Donovan Chin, Peter Hunt, Mika K. Lindvall, Katrin Spiegel, Clayton Springer, Scott Biller, Christoph L. Buenemann, Takanori Kanazawa, Mitsunori Kato, Richard A. Lewis, Eric J. Martin, Valery R. Polyakov, Ruben Tommasi, John H. Van Drie, Brian Vash, Lewis Whitehead, Yongjin Xu, Ruben Abagyan, Eugene Raush, Maxim Totrov

J. Chem. Inf. Model., 2015

2013

Cheminformatics aspects of high throughput screening: from robots to models: symposium summary.

Yufeng Jane Tseng, Eric J. Martin, Cristian Bologa, Anang A. Shelat

J. Comput. Aided Mol. Des., 2013

2012

Profile-QSAR and Surrogate AutoShim Protein-Family Modeling of Proteases.

Prasenjit Mukherjee, Eric J. Martin

J. Chem. Inf. Model., 2012

Kinase-Kernel Models: Accurate In silico Screening of 4 Million Compounds Across the Entire Human Kinome.

Eric J. Martin, Prasenjit Mukherjee

J. Chem. Inf. Model., 2012

Gazing into the crystal ball; the future of computer-aided drug design.

Eric J. Martin, Peter Ertl, Peter Hunt, José S. Duca, Richard Lewis

J. Comput. Aided Mol. Des., 2012

2011

Development of a Minimal Kinase Ensemble Receptor (MKER) for Surrogate AutoShim.

Prasenjit Mukherjee, Eric J. Martin

J. Chem. Inf. Model., 2011

Profile-QSAR: A Novel <i>meta</i>-QSAR Method that Combines Activities across the Kinase Family To Accurately Predict Affinity, Selectivity, and Cellular Activity.

Eric J. Martin, Prasenjit Mukherjee, David C. Sullivan, Johanna M. Jansen

J. Chem. Inf. Model., 2011

2009

Conformational Analysis of Macrocycles: Finding What Common Search Methods Miss.

Pascal Bonnet, Dimitris K. Agrafiotis, Fangqiang Zhu, Eric J. Martin

J. Chem. Inf. Model., 2009

2008

Exploiting Structure-Activity Relationships in Docking.

David C. Sullivan, Eric J. Martin

J. Chem. Inf. Model., 2008

Surrogate AutoShim: Predocking into a Universal Ensemble Kinase Receptor for Three Dimensional Activity Prediction, Very Quickly, without a Crystal Structure.

Eric J. Martin, David C. Sullivan

J. Chem. Inf. Model., 2008

AutoShim: Empirically Corrected Scoring Functions for Quantitative Docking with a Crystal Structure and IC₅₀ Training Data.

Eric J. Martin, David C. Sullivan

J. Chem. Inf. Model., 2008

2007

Conformational Sampling of Bioactive Molecules: A Comparative Study.

Dimitris K. Agrafiotis, Alan C. Gibbs, Fangqiang Zhu, Sergei Izrailev, Eric J. Martin

J. Chem. Inf. Model., 2007

2000

Sensitivity Analysis and Other Improvements to Tailored Combinatorial Library Design.

Eric J. Martin, Alex Wong

J. Chem. Inf. Comput. Sci., 2000