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The next level in chemical space navigation: going far beyond enumerable compound libraries

Drug discovery today, 2019-05, Vol.24 (5), p.1148-1156

2019

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SAR by Space: Enriching Hit Sets from the Chemical Space

Molecules (Basel, Switzerland), 2019-08, Vol.24 (17), p.3096

2019

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Navigating large chemical spaces in early-phase drug discovery

Current opinion in structural biology, 2023-06, Vol.80, p.102578-102578, Article 102578

2023

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Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound Catalogs

Journal of chemical information and modeling, 2022-02, Vol.62 (3), p.553-566

2022

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FastGrow: on-the-fly growing and its application to DYRK1A

Journal of computer-aided molecular design, 2022-09, Vol.36 (9), p.639-651

2022

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Empirical two-body potential for solid silicon nitride, boron nitride, and borosilazane modifications

Physical review. B, Condensed matter, 2000-08, Vol.62 (5), p.3117-3124

2000

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Shape-Based Descriptors for Efficient Structure-Based Fragment Growing

Journal of chemical information and modeling, 2020-12, Vol.60 (12), p.6269-6281

2020

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Crystal structures, binding interactions, and ADME evaluation of brain penetrant N-substituted indazole-5-carboxamides as subnanomolar, selective monoamine oxidase B and dual MAO-A/B inhibitors

European journal of medicinal chemistry, 2017-02, Vol.127, p.470-492

2017

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Magnet for the Needle in Haystack: “Crystal Structure First” Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces

Journal of medicinal chemistry, 2022-12, Vol.65 (23), p.15663-15678

2022

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Indazole- and Indole-5-carboxamides: Selective and Reversible Monoamine Oxidase B Inhibitors with Subnanomolar Potency

Journal of medicinal chemistry, 2014-08, Vol.57 (15), p.6679-6703

2014

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Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function

Journal of computer-aided molecular design, 2012-06, Vol.26 (6), p.701-723

2012

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Neurotensin(8–13) analogs as dual NTS1 and NTS2 receptor ligands with enhanced effects on a mouse model of Parkinson's disease

European journal of medicinal chemistry, 2023-06, Vol.254, p.115386-115386, Article 115386

2023

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Carboxamides vs. methanimines: Crystal structures, binding interactions, photophysical studies, and biological evaluation of (indazole-5-yl)methanimines as monoamine oxidase B and acetylcholinesterase inhibitors

European journal of medicinal chemistry, 2019-10, Vol.179, p.404-422

2019

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New Caspase-1 inhibitor by scaffold hopping into bio-inspired 3D-fragment space

Bioorganic & medicinal chemistry letters, 2017-12, Vol.27 (24), p.5373-5377

2017

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The FlexX database docking environment--rational extraction of receptor based pharmacophores

Current drug discovery technologies, 2004-01, Vol.1 (1), p.49

2004

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Automated Drawing of Structural Molecular Formulas under Constraints

Journal of Chemical Information and Computer Sciences, 2004-05, Vol.44 (3), p.1065-1078

2004

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Ultrafast de novo docking combining pharmacophores and combinatorics

Journal of computer-aided molecular design, 2006-12, Vol.20 (12), p.717-734

2006

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Quantum Chemical Investigation of Initial Reactions between the Molecular Precursor TADB and Ammonia. 1. Gas-Phase Reactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-04, Vol.106 (16), p.4205-4216

2002

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Reactions in the initial stage of the CVD of BN : a quantum chemical investigation

Physical chemistry chemical physics : PCCP, 2000-01, Vol.2 (5), p.955-963

2000

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Ab initio prediction of15N-NMR chemical shift in ?-boron nitride based on an analysis of connectivities

Journal of computational chemistry, 1998-05, Vol.19 (7), p.716-725

1998

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Ab initio prediction of 15N-NMR chemical shift in α-boron nitride based on an analysis of connectivities

Journal of computational chemistry, 1998-05, Vol.19 (7), p.716-725

1998

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Quantitative Structure–Property Relationships in Boron Nitrides: The 15N- and 11B Chemical Shifts

Solid state nuclear magnetic resonance, 2001-02, Vol.19 (1-2), p.29-44

2001

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Simulation of the Solid State Vibrational Spectra of Aminodichloroborane and Ammonia Boron Trichloride

Zeitschrift für anorganische und allgemeine Chemie (1950), 2000-09, Vol.626 (9), p.1871-1880

2000

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[(Trichlorosilyl)dichloroboryl]ethane: Synthesis and Characterisation by Means of Experiment and Theory

European journal of inorganic chemistry, 1999-01, Vol.1999 (1), p.75-81

1999

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Charged-particle potential for boron nitrides, silicon nitrides, and borosilazane ceramics: Derivation of parameters and probing of capabilities

Physical review. B, Condensed matter, 2003-09, Vol.68 (9), Article 094110

2003

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The next level in chemical space navigation: going far beyond enumerable compound libraries

SAR by Space: Enriching Hit Sets from the Chemical Space

Navigating large chemical spaces in early-phase drug discovery

Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound Catalogs

FastGrow: on-the-fly growing and its application to DYRK1A

Empirical two-body potential for solid silicon nitride, boron nitride, and borosilazane modifications

Shape-Based Descriptors for Efficient Structure-Based Fragment Growing

Crystal structures, binding interactions, and ADME evaluation of brain penetrant N-substituted indazole-5-carboxamides as subnanomolar, selective monoamine oxidase B and dual MAO-A/B inhibitors

Magnet for the Needle in Haystack: “Crystal Structure First” Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces

Indazole- and Indole-5-carboxamides: Selective and Reversible Monoamine Oxidase B Inhibitors with Subnanomolar Potency

Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function

Neurotensin(8–13) analogs as dual NTS1 and NTS2 receptor ligands with enhanced effects on a mouse model of Parkinson's disease

Carboxamides vs. methanimines: Crystal structures, binding interactions, photophysical studies, and biological evaluation of (indazole-5-yl)methanimines as monoamine oxidase B and acetylcholinesterase inhibitors

New Caspase-1 inhibitor by scaffold hopping into bio-inspired 3D-fragment space

The FlexX database docking environment--rational extraction of receptor based pharmacophores

Automated Drawing of Structural Molecular Formulas under Constraints

Ultrafast de novo docking combining pharmacophores and combinatorics

Quantum Chemical Investigation of Initial Reactions between the Molecular Precursor TADB and Ammonia. 1. Gas-Phase Reactions

Reactions in the initial stage of the CVD of BN : a quantum chemical investigation

Ab initio prediction of15N-NMR chemical shift in ?-boron nitride based on an analysis of connectivities

Ab initio prediction of 15N-NMR chemical shift in α-boron nitride based on an analysis of connectivities

Quantitative Structure–Property Relationships in Boron Nitrides: The 15N- and 11B Chemical Shifts

Simulation of the Solid State Vibrational Spectra of Aminodichloroborane and Ammonia Boron Trichloride

[(Trichlorosilyl)dichloroboryl]ethane: Synthesis and Characterisation by Means of Experiment and Theory

Charged-particle potential for boron nitrides, silicon nitrides, and borosilazane ceramics: Derivation of parameters and probing of capabilities

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