A Virtual Screening Method for Prediction of the hERG Potassium Channel Liability of Compound Libraries

Olivier Roche , Gerhard Trube , Jochen Zuegge , Pascal Pflimlin
ChemBioChem 3 ( 5) 455 -459

126
2002
Scaffold diversity of natural products: inspiration for combinatorial library design

Kristina Grabowski , Karl-Heinz Baringhaus , Gisbert Schneider
Natural Product Reports 25 ( 5) 892 -904

155
2008
Exploring the chemical space of γ-secretase modulators

Heiko Zettl , Sascha Weggen , Petra Schneider , Gisbert Schneider
Trends in Pharmacological Sciences 31 ( 9) 402 -410

39
2010
Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity

Francesca Grisoni , Daniel Merk , Viviana Consonni , Jan A. Hiss
Communications Chemistry 1 ( 1) 1 -9

53
2018
Tuning artificial intelligence on the de novo design of natural-product-inspired retinoid X receptor modulators

Daniel Merk , Francesca Grisoni , Lukas Friedrich , Gisbert Schneider
Communications Chemistry 1 ( 1) 68

71
2018
Trends in Virtual Combinatorial Library Design

Gisbert Schneider
Current Medicinal Chemistry 9 ( 23) 2095 -2101

45
2002
Automated de novo molecular design by hybrid machine intelligence and rule-driven chemical synthesis

Alexander Button , Daniel Merk , Jan A. Hiss , Gisbert Schneider
Nature Machine Intelligence 1 ( 7) 307 -315

50
2019
Mind and machine in drug design

Gisbert Schneider
Nature Machine Intelligence 1 ( 3) 128 -130

17
2019
Spherical Harmonics Coefficients for Ligand-Based Virtual Screening of Cyclooxygenase Inhibitors

Quan Wang , Kerstin Birod , Carlo Angioni , Sabine Grösch
PLoS ONE 6 ( 7) e21554

7
2011
Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation

Francesca Grisoni , Daniel Merk , Ryan Byrne , Gisbert Schneider
Scientific Reports 8 ( 1) 16469

11
2018
Impact of different software implementations on the performance of the Maxmin method for diverse subset selection

Michael Schmuker , Alireza Givehchi , Gisbert Schneider
Molecular Diversity 8 ( 4) 421 -425

12
2004
De novo design of peptides and proteins: machine-generated sequences by the PROSA program.

Gisbert Schneider , Tilman Todt , Paul Wrede
Bioinformatics 10 ( 1) 75 -77

1994
Artificial neural networks and simulated molecular evolution are potential tools for sequence-oriented protein design

Gisbert Schneider , Johannes Schuchhardt , Paul Wrede
Bioinformatics 10 ( 6) 635 -645

25
1994
Form follows function: shape analysis of protein cavities for receptor-based drug design.

Martin Weisel , Ewgenij Proschak , Jan M. Kriegl , Gisbert Schneider
Proteomics 9 ( 2) 451 -459

39
2009
MK-886, an inhibitor of the 5-lipoxygenase-activating protein, inhibits cyclooxygenase-1 activity and suppresses platelet aggregation.

Andreas Koeberle , Ulf Siemoneit , Hinnak Northoff , Bettina Hofmann
European Journal of Pharmacology 608 ( 1) 84 -90

19
2009
Molecular characterization of EP6--a novel imidazo[1,2-a]pyridine based direct 5-lipoxygenase inhibitor.

Joanna M. Wisniewska , Carmen B. Rödl , Astrid S. Kahnt , Estel.la Buscató
Biochemical Pharmacology 83 ( 2) 228 -240

23
2012
Identification and functional analysis of cyclooxygenase-1 as a molecular target of boswellic acids

Ulf Siemoneit , Bettina Hofmann , Nicole Kather , Tobias Lamkemeyer
Biochemical Pharmacology 75 ( 2) 503 -513

103
2008
Bidirectional Molecule Generation with Recurrent Neural Networks.

Francesca Grisoni , Michael Moret , Robin Lingwood , Gisbert Schneider
Journal of Chemical Information and Modeling 60 ( 3) 1175 -1183

76
2020
Recurrent Neural Network Model for Constructive Peptide Design

Alex T. Müller , Jan A. Hiss , Gisbert Schneider
Journal of Chemical Information and Modeling 58 ( 2) 472 -479

144
2018
Fate of primary cells at the G1/S boundary after polo-like kinase 1 inhibition by SBE13

Sarah Keppner , Ewgenij Proschak , Gisbert Schneider , Birgit Spänkuch
Cell Cycle 10 ( 4) 708 -720

6
2011