AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials von Glick, Zachary L., Metcalf, Derek P., Koutsoukas, Alexios, Spronk, Steven A., Cheney, Daniel L., Sherrill, C. David

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Cartesian message passing neural networks for directional properties: Fast and transferable atomic multipoles von Glick, Zachary L., Koutsoukas, Alexios, Cheney, Daniel L., Sherrill, C. David

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CLIFF: A component-based, machine-learned, intermolecular force field von Schriber, Jeffrey B., Nascimento, Daniel R., Koutsoukas, Alexios, Spronk, Steven A., Cheney, Daniel L., Sherrill, C. David

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Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory von Metcalf, Derek P., Koutsoukas, Alexios, Spronk, Steven A., Claus, Brian L., Loughney, Deborah A., Johnson, Stephen R., Cheney, Daniel L., Sherrill, C. David

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In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naive Bayes and Parzen-Rosenblatt Window von KOUTSOUKAS, Alexios, LOWE, Robert, KALANTARMOTAMEDI, Yasaman, MUSSA, Hamse Y, KLAFLKE, Werner, MITCHELL, John B. O, GLEN, Robert C, BENDER, Andreas

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From in silico target prediction to multi-target drug design: Current databases, methods and applications von Koutsoukas, Alexios, Simms, Benjamin, Kirchmair, Johannes, Bond, Peter J., Whitmore, Alan V., Zimmer, Steven, Young, Malcolm P., Jenkins, Jeremy L., Glick, Meir, Glen, Robert C., Bender, Andreas

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Deep-learning: investigating deep neural networks hyper-parameters and comparison of performance to shallow methods for modeling bioactivity data von Koutsoukas, Alexios, Monaghan, Keith J., Li, Xiaoli, Huan, Jun

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In-Silico Extraction of Design Ideas Using MMPA-by-QSAR and its Application on ADME Endpoints von Koutsoukas, Alexios, Chang, George, Keefer, Christopher E

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A physics-aware neural network for protein-ligand interactions with quantum chemical accuracy von Glick, Zachary L, Metcalf, Derek P, Glick, Caroline S, Spronk, Steven A, Koutsoukas, Alexios, Cheney, Daniel L, Sherrill, C David

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Linking Ayurveda and Western medicine by integrative analysis von Fauzi, Fazlin, Koutsoukas, Alexios, Lowe, Robert, Joshi, Kalpana, Fan, Tai-Ping, Glen, Robert, Bender, Andreas

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Chemogenomics Approaches to Rationalizing the Mode-of-Action of Traditional Chinese and Ayurvedic Medicines von Mohd Fauzi, Fazlin, Koutsoukas, Alexios, Lowe, Robert, Joshi, Kalpana, Fan, Tai-Ping, Glen, Robert C, Bender, Andreas

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Predictive Toxicology: Modeling Chemical Induced Toxicological Response Combining Circular Fingerprints with Random Forest and Support Vector Machine von Koutsoukas, Alexios, St. Amand, Joseph, Mishra, Meenakshi, Huan, Jun

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Diversity Selection of Compounds Based on 'Protein Affinity Fingerprints' Improves Sampling of Bioactive Chemical Space von Nguyen, Ha P., Koutsoukas, Alexios, Mohd Fauzi, Fazlin, Drakakis, Georgios, Maciejewski, Mateusz, Glen, Robert C., Bender, Andreas

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Computer-aided (in silico) approaches in the mode-of-action analysis and safety assessment of Ostarine and 4-methylamphetamine von Mohd Fauzi, Fazlin, Koutsoukas, Alexios, Cunningham, Andrew, Gallegos, Ana, Sedefov, Roumen, Bender, Andreas

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How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor Space von Koutsoukas, Alexios, Paricharak, Shardul, Galloway, Warren R. J. D, Spring, David R, IJzerman, Adriaan P, Glen, Robert C, Marcus, David, Bender, Andreas

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Erratum for “In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naı̈ve Bayes and Parzen-Rosenblatt Window” von Koutsoukas, Alexios, Lowe, Robert, KalantarMotamedi, Yasaman, Mussa, Hamse Y, Klaffke, Werner, Mitchell, John B. O, Glen, Robert C, Bender, Andreas

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Experimental validation of in silico target predictions on synergistic protein targets von Cortes-Ciriano, Isidro, Koutsoukas, Alexios, Abian, Olga, Glen, Robert C., Velazquez-Campoy, Adrian, Bender, Andreas

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Improving the prediction of organism-level toxicity through integration of chemical, protein target and cytotoxicity qHTS dataElectronic supplementary information (ESI) available.... von Allen, Chad H. G, Koutsoukas, Alexios, Cortés-Ciriano, Isidro, Murrell, Daniel S, Malliavin, Thérèse E, Glen, Robert C, Bender, Andreas

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Improving the prediction of organism-level toxicity through integration of chemical, protein target and cytotoxicity qHTS data† †Electronic supplementary information (ESI) availabl... von Allen, Chad H. G., Koutsoukas, Alexios, Cortés-Ciriano, Isidro, Murrell, Daniel S., Malliavin, Thérèse E., Glen, Robert C., Bender, Andreas

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Improving the prediction of organism-level toxicity through integration of chemical, protein target and cytotoxicity qHTS data von Allen, Chad H G, Koutsoukas, Alexios, Cortés-Ciriano, Isidro, Murrell, Daniel S, Malliavin, Thérèse E, Glen, Robert C, Bender, Andreas

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