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Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

Journal of cheminformatics, 2009-06, Vol.1 (1), p.8-8, Article 8

2009

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Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries

Journal of chemical information and modeling, 2008-01, Vol.48 (1), p.68-74

2008

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Splitting chemical structure data sets for federated privacy-preserving machine learning

Journal of cheminformatics, 2021-12, Vol.13 (1), p.96-14, Article 96

2021

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Charting Biologically Relevant Chemical Space: A Structural Classification of Natural Products (SCONP)

Proceedings of the National Academy of Sciences - PNAS, 2005-11, Vol.102 (48), p.17272-17277

2005

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The Scaffold Tree − Visualization of the Scaffold Universe by Hierarchical Scaffold Classification

Journal of chemical information and modeling, 2007-01, Vol.47 (1), p.47-58

2007

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Quest for the Rings. In Silico Exploration of Ring Universe To Identify Novel Bioactive Heteroaromatic Scaffolds

Journal of medicinal chemistry, 2006-07, Vol.49 (15), p.4568-4573

2006

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High-Throughput Screening Using iPSC-Derived Neuronal Progenitors to Identify Compounds Counteracting Epigenetic Gene Silencing in Fragile X Syndrome

Journal of biomolecular screening, 2015-10, Vol.20 (9), p.1101-1111

2015

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Gene-signature-derived IC50s/EC50s reflect the potency of causative upstream targets and downstream phenotypes

Scientific reports, 2020-06, Vol.10 (1), Article 9670

2020

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Bioactivity-guided mapping and navigation of chemical space

Nature Chemical Biology, 2009-08, Vol.5 (8), p.585-592

2009

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New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching

Journal of chemical information and modeling, 2006-03, Vol.46 (2), p.462-470

2006

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Conformal efficiency as a metric for comparative model assessment befitting federated learning

Artificial intelligence in the life sciences, 2023-12, Vol.3, p.100070, Article 100070

2023

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The scaffold tree: an efficient navigation in the scaffold universe

Methods in molecular biology (Clifton, N.J.), 2011-01, Vol.672, p.245

2011

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Library design for fragment based screening

Current topics in medicinal chemistry, 2005-01, Vol.5 (8), p.751

2005

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Relationships between Molecular Complexity, Biological Activity, and Structural Diversity

Journal of chemical information and modeling, 2006-03, Vol.46 (2), p.525-535

2006

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Identification of cardiac glycoside molecules as inhibitors of c-Myc IRES-mediated translation

Journal of biomolecular screening, 2013-04, Vol.18 (4), p.407-419

2013

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Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins

Journal of Chemical Information and Computer Sciences, 2003-03, Vol.43 (2), p.391-405

2003

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Computational methods for scaffold hopping

Wiley interdisciplinary reviews. Computational molecular science, 2012-11, Vol.2 (6), p.842-867

Schuffenhauer, Ansgar

2012

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Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures

Journal of Chemical Information and Computer Sciences, 2004-05, Vol.44 (3), p.1177-1185

2004

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Rule-Based Classification of Chemical Structures by Scaffold

Molecular informatics, 2011-08, Vol.30 (8), p.646-664

2011

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Key aspects of the Novartis compound collection enhancement project for the compilation of a comprehensive chemogenomics drug discovery screening collection

Current topics in medicinal chemistry, 2005-01, Vol.5 (4), p.397

2005

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Stereodivergent Synthesis of Highly Substituted Tetrahydropyrans

European journal of organic chemistry, 2000-01, Vol.2000 (1), p.73-82

2000

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Mining for Bioactive Scaffolds with Scaffold Networks: Improved Compound Set Enrichment from Primary Screening Data

Journal of chemical information and modeling, 2011-07, Vol.51 (7), p.1528-1538

2011

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Evolution of Novartis’ Small Molecule Screening Deck Design

Journal of medicinal chemistry, 2020-12, Vol.63 (23), p.14425-14447

2020

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Dark chemical matter as a promising starting point for drug lead discovery

Nature chemical biology, 2015-12, Vol.11 (12), p.958

2015

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Systematic Chemogenetic Library Assembly

Cell chemical biology, 2020-09, Vol.27 (9), p.1124-1129

2020

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Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries

Splitting chemical structure data sets for federated privacy-preserving machine learning

Charting Biologically Relevant Chemical Space: A Structural Classification of Natural Products (SCONP)

The Scaffold Tree − Visualization of the Scaffold Universe by Hierarchical Scaffold Classification

Quest for the Rings. In Silico Exploration of Ring Universe To Identify Novel Bioactive Heteroaromatic Scaffolds

High-Throughput Screening Using iPSC-Derived Neuronal Progenitors to Identify Compounds Counteracting Epigenetic Gene Silencing in Fragile X Syndrome

Gene-signature-derived IC50s/EC50s reflect the potency of causative upstream targets and downstream phenotypes

Bioactivity-guided mapping and navigation of chemical space

New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching

Conformal efficiency as a metric for comparative model assessment befitting federated learning

The scaffold tree: an efficient navigation in the scaffold universe

Library design for fragment based screening

Relationships between Molecular Complexity, Biological Activity, and Structural Diversity

Identification of cardiac glycoside molecules as inhibitors of c-Myc IRES-mediated translation

Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins

Computational methods for scaffold hopping

Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures

Rule-Based Classification of Chemical Structures by Scaffold

Key aspects of the Novartis compound collection enhancement project for the compilation of a comprehensive chemogenomics drug discovery screening collection

Stereodivergent Synthesis of Highly Substituted Tetrahydropyrans

Mining for Bioactive Scaffolds with Scaffold Networks: Improved Compound Set Enrichment from Primary Screening Data

Evolution of Novartis’ Small Molecule Screening Deck Design

Dark chemical matter as a promising starting point for drug lead discovery

Systematic Chemogenetic Library Assembly

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