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State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis

Nature communications, 2020-11, Vol.11 (1), p.5575-11, Article 5575

2020

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GEN: highly efficient SMILES explorer using autodidactic generative examination networks

Journal of cheminformatics, 2020-04, Vol.12 (1), p.22-14, Article 22

2020

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Optimization of TRPV6 Calcium Channel Inhibitors Using a 3D Ligand-Based Virtual Screening Method

Angewandte Chemie (International ed.), 2015-12, Vol.54 (49), p.14748-14752

International ed. in English, 2015

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Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

Journal of chemical information and modeling, 2012-11, Vol.52 (11), p.2864-2875

2012

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Exploring the chemical space of known and unknown organic small molecules at www.gdb.unibe.ch

Chimia, 2011-01, Vol.65 (11), p.863

2011

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The enumeration of chemical space

Wiley interdisciplinary reviews. Computational molecular science, 2012-09, Vol.2 (5), p.717-733

2012

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A Searchable Map of PubChem

Journal of chemical information and modeling, 2010-11, Vol.50 (11), p.1924-1934

2010

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Classification of Organic Molecules by Molecular Quantum Numbers

ChemMedChem, 2009-11, Vol.4 (11), p.1803-1805

2009

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Chemical Space Travel

ChemMedChem, 2007-05, Vol.2 (5), p.636-640

2007

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What we have learned from crystal structures of proteins to receptor function

Biochemical pharmacology, 2011-12, Vol.82 (11), p.1521-1527

2011

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Efficient production of raspberry ketone via ‘green’ biocatalytic oxidation

Tetrahedron, 2003-11, Vol.59 (48), p.9517-9521

2003

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Machine Learning Predicts Degree of Aromaticity from Structural Fingerprints

Journal of chemical information and modeling, 2020-10, Vol.60 (10), p.4560-4568

2020

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Optimization of TRPV6 Calcium Channel Inhibitors Using a 3D Ligand-Based Virtual Screening Method

Angewandte Chemie, 2015-12, Vol.127 (49), p.14961-14965

2015

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MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13

Journal of chemical information and modeling, 2013-02, Vol.53 (2), p.509-518

2013

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Chemical space as a source for new drugs

MedChemComm, 2010-07, Vol.1 (1), p.3-38

2010

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Visualisation and subsets of the chemical universe database GDB-13 for virtual screening

Journal of computer-aided molecular design, 2011-07, Vol.25 (7), p.637-647

2011

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Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem

Journal of computer-aided molecular design, 2011-07, Vol.25 (7), p.649-662

2011

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A platform for target prediction of phenotypic screening hit molecules

Journal of molecular graphics & modelling, 2020-03, Vol.95, p.107485-107485, Article 107485

2020

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Discovery of α7-Nicotinic Receptor Ligands by Virtual Screening of the Chemical Universe Database GDB-13

Journal of chemical information and modeling, 2011-12, Vol.51 (12), p.3105-3112

2011

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Discovery of [alpha]7-Nicotinic Receptor Ligands by Virtual Screening of the Chemical Universe Database GDB-13

Journal of chemical information and modeling, 2011-12, Vol.51 (12), p.3105

2011

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Exploring α7-Nicotinic Receptor Ligand Diversity by Scaffold Enumeration from the Chemical Universe Database GDB

ACS medicinal chemistry letters, 2010-11, Vol.1 (8), p.422-426

2010

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Cover Picture: Classification of Organic Molecules by Molecular Quantum Numbers (ChemMedChem 11/2009)

ChemMedChem, 2009-11, Vol.4 (11), p.1765-1765

2009

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Chemo- and stereo-selective biocatalytic reduction of α,β-unsaturated ketones employing a chemo-tolerant ADH from Rhodococcus ruber DSM 44541

Journal of molecular catalysis. B, Enzymatic, 2004-12, Vol.31 (4), p.159-163

2004

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A Putative Consensus Sequence for the Nucleotide-Binding Site of Annexin A6

Biochemistry (Easton), 2003-08, Vol.42 (30), p.9137-9146

2003

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Sitting and low back pain: the positive effect of rotatory dynamic stimuli during prolonged sitting

European spine journal, 1999-06, Vol.8 (3), p.187-193

1999

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State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis

GEN: highly efficient SMILES explorer using autodidactic generative examination networks

Optimization of TRPV6 Calcium Channel Inhibitors Using a 3D Ligand-Based Virtual Screening Method

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

Exploring the chemical space of known and unknown organic small molecules at www.gdb.unibe.ch

The enumeration of chemical space

A Searchable Map of PubChem

Classification of Organic Molecules by Molecular Quantum Numbers

Chemical Space Travel

What we have learned from crystal structures of proteins to receptor function

Efficient production of raspberry ketone via ‘green’ biocatalytic oxidation

Machine Learning Predicts Degree of Aromaticity from Structural Fingerprints

Optimization of TRPV6 Calcium Channel Inhibitors Using a 3D Ligand-Based Virtual Screening Method

MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13

Chemical space as a source for new drugs

Visualisation and subsets of the chemical universe database GDB-13 for virtual screening

Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem

A platform for target prediction of phenotypic screening hit molecules

Discovery of α7-Nicotinic Receptor Ligands by Virtual Screening of the Chemical Universe Database GDB-13

Discovery of [alpha]7-Nicotinic Receptor Ligands by Virtual Screening of the Chemical Universe Database GDB-13

Exploring α7-Nicotinic Receptor Ligand Diversity by Scaffold Enumeration from the Chemical Universe Database GDB

Cover Picture: Classification of Organic Molecules by Molecular Quantum Numbers (ChemMedChem 11/2009)

Chemo- and stereo-selective biocatalytic reduction of α,β-unsaturated ketones employing a chemo-tolerant ADH from Rhodococcus ruber DSM 44541

A Putative Consensus Sequence for the Nucleotide-Binding Site of Annexin A6

Sitting and low back pain: the positive effect of rotatory dynamic stimuli during prolonged sitting

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