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DoGSiteScorer: a web server for automatic binding site prediction, analysis and druggability assessment

Bioinformatics, 2012-08, Vol.28 (15), p.2074-2075

2012

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KinMap: a web-based tool for interactive navigation through human kinome data

BMC bioinformatics, 2017-01, Vol.18 (1), p.16-16, Article 16

2017

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Deep Learning in Virtual Screening: Recent Applications and Developments

International journal of molecular sciences, 2021-04, Vol.22 (9), p.4435

2021

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Combining Global and Local Measures for Structure-Based Druggability Predictions

Journal of chemical information and modeling, 2012-02, Vol.52 (2), p.360-372

2012

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ProteinsPlus: a web portal for structure analysis of macromolecules

Nucleic acids research, 2017-07, Vol.45 (W1), p.W337-W343

2017

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TeachOpenCADD: a teaching platform for computer-aided drug design using open source packages and data

Journal of cheminformatics, 2019-04, Vol.11 (1), p.29-7, Article 29

2019

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Truly Target-Focused Pharmacophore Modeling: A Novel Tool for Mapping Intermolecular Surfaces

Molecules (Basel, Switzerland), 2018-08, Vol.23 (8), p.1959

2018

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Reliable anti-cancer drug sensitivity prediction and prioritization

Scientific reports, 2024-05, Vol.14 (1), p.12303-19, Article 12303

2024

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Revealing cytotoxic substructures in molecules using deep learning

Journal of computer-aided molecular design, 2020-07, Vol.34 (7), p.731-746

2020

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Quantitative high-throughput phenotypic screening for environmental estrogens using the E-Morph Screening Assay in combination with in silico predictions

Environment international, 2022-01, Vol.158, p.106947, Article 106947

2022

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Maxsmi: Maximizing molecular property prediction performance with confidence estimation using SMILES augmentation and deep learning

Artificial intelligence in the life sciences, 2021-12, Vol.1, p.100014, Article 100014

2021

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Studying and mitigating the effects of data drifts on ML model performance at the example of chemical toxicity data

Scientific reports, 2022-05, Vol.12 (1), p.7244-13, Article 7244

2022

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Small molecule inhibiting microglial nitric oxide release could become a potential treatment for neuroinflammation

PloS one, 2023-02, Vol.18 (2), p.e0278325-e0278325

2023

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Identification and Visualization of Kinase-Specific Subpockets

Journal of chemical information and modeling, 2016-02, Vol.56 (2), p.335-346

2016

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Oxazole-Bridged Combretastatin A-4 Derivatives with Tethered Hydroxamic Acids: Structure⁻Activity Relations of New Inhibitors of HDAC and/or Tubulin Function

International journal of molecular sciences, 2019-01, Vol.20 (2), p.383

2019

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Pocketome of Human Kinases: Prioritizing the ATP Binding Sites of (Yet) Untapped Protein Kinases for Drug Discovery

Journal of chemical information and modeling, 2015-03, Vol.55 (3), p.538-549

2015

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Exploiting structural information for drug-target assessment

Future medicinal chemistry, 2014-03, Vol.6 (3), p.319-331

2014

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Assessing the calibration in toxicological in vitro models with conformal prediction

Journal of cheminformatics, 2021-04, Vol.13 (1), p.35-14, Article 35

2021

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New 3-Aryl-2-(2-thienyl)acrylonitriles with High Activity Against Hepatoma Cells

International journal of molecular sciences, 2021-02, Vol.22 (5), p.2243

2021

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Analyzing Kinase Similarity in Small Molecule and Protein Structural Space to Explore the Limits of Multi-Target Screening

Molecules (Basel, Switzerland), 2021-01, Vol.26 (3), p.629

2021

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KnowTox: pipeline and case study for confident prediction of potential toxic effects of compounds in early phases of development

Journal of cheminformatics, 2020-04, Vol.12 (1), p.24-17, Article 24

2020

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Machine learning for small molecule drug discovery in academia and industry

Artificial intelligence in the life sciences, 2023-12, Vol.3, p.100056, Article 100056

2023

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Unleashing the potential of cell painting assays for compound activities and hazards prediction

Frontiers in toxicology, 2024-07, Vol.6, p.1401036

2024

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Transition from Academia to Industry and Back

Journal of chemical information and modeling, 2018-08, Vol.58 (8), p.1469-1472

2018

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Protein pocket and ligand shape comparison and its application in virtual screening

Journal of computer-aided molecular design, 2013-06, Vol.27 (6), p.511-524

2013

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DoGSiteScorer: a web server for automatic binding site prediction, analysis and druggability assessment

KinMap: a web-based tool for interactive navigation through human kinome data

Deep Learning in Virtual Screening: Recent Applications and Developments

Combining Global and Local Measures for Structure-Based Druggability Predictions

ProteinsPlus: a web portal for structure analysis of macromolecules

TeachOpenCADD: a teaching platform for computer-aided drug design using open source packages and data

Truly Target-Focused Pharmacophore Modeling: A Novel Tool for Mapping Intermolecular Surfaces

Reliable anti-cancer drug sensitivity prediction and prioritization

Revealing cytotoxic substructures in molecules using deep learning

Quantitative high-throughput phenotypic screening for environmental estrogens using the E-Morph Screening Assay in combination with in silico predictions

Maxsmi: Maximizing molecular property prediction performance with confidence estimation using SMILES augmentation and deep learning

Studying and mitigating the effects of data drifts on ML model performance at the example of chemical toxicity data

Small molecule inhibiting microglial nitric oxide release could become a potential treatment for neuroinflammation

Identification and Visualization of Kinase-Specific Subpockets

Oxazole-Bridged Combretastatin A-4 Derivatives with Tethered Hydroxamic Acids: Structure⁻Activity Relations of New Inhibitors of HDAC and/or Tubulin Function

Pocketome of Human Kinases: Prioritizing the ATP Binding Sites of (Yet) Untapped Protein Kinases for Drug Discovery

Exploiting structural information for drug-target assessment

Assessing the calibration in toxicological in vitro models with conformal prediction

New 3-Aryl-2-(2-thienyl)acrylonitriles with High Activity Against Hepatoma Cells

Analyzing Kinase Similarity in Small Molecule and Protein Structural Space to Explore the Limits of Multi-Target Screening

KnowTox: pipeline and case study for confident prediction of potential toxic effects of compounds in early phases of development

Machine learning for small molecule drug discovery in academia and industry

Unleashing the potential of cell painting assays for compound activities and hazards prediction

Transition from Academia to Industry and Back

Protein pocket and ligand shape comparison and its application in virtual screening

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