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1 . Academic Journal
Applications of Deep-Learning in Exploiting Large-Scale and Heterogeneous Compound Data in Industrial Pharmaceutical Research
저자
by
Laurianne David
;
Josep Arús-Pous
;
Johan Karlsson
;
Ola Engkvist
;
Esben Jannik Bjerrum
, et al.
소스
Frontiers in Pharmacology, Vol 10 (2019)
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7 . Academic Journal
What can we learn from molecular dynamics simulations for GPCR drug design?
저자
by
Christofer S. Tautermann
;
Daniel Seeliger
;
Jan M. Kriegl
.
소스
Computational and Structural Biotechnology Journal, Vol 13, Iss C, Pp 111-121 (2015)
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5 . Academic Journal
Self-Organizing Fuzzy Graphs for Structure-Based Comparison of Protein Pockets.
저자
by
Felix Reisen
;
Martin Weisel
;
Jan M. Kriegl
;
Gisbert Schneider
.
소스
Journal of Proteome Research; Dec2010, Vol. 9 Issue 12, p6498-6510, 13p
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6 . Academic Journal
Bias-Correction of Regression Models: A Case Study on hERG Inhibition.
저자
by
Katja Hansen
;
Fabian Rathke
;
Timon Schroeter
;
Georg Rast
;
Thomas Fox
, et al.
소스
Journal of Chemical Information & Modeling; Jun2009, Vol. 49 Issue 6, p1486-1496, 11p
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7 .
Designing Multi-target Compound Libraries with Gaussian Process Models
저자
by
Jan M. Kriegl
;
Petra Schneider
;
Michael Bieler
;
Gisbert Schneider
;
Michael Reutlinger
, et al.
소스
Molecular Informatics
. 35:192-198
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7 .
Computer-aided drug design at Boehringer Ingelheim
저자
by
Andreas Bergner
;
Ingo Muegge
;
Jan M. Kriegl
.
소스
Journal of computer-aided molecular design
. 31(3)
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5 .
Architectural Repertoire of Ligand-Binding Pockets on Protein Surfaces
저자
by
Jan M. Kriegl
;
Martin Weisel
;
Gisbert Schneider
.
소스
ChemBioChem
. 11:556-563
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5 .
Bias-Correction of Regression Models: A Case Study on hERG Inhibition
저자
by
Thomas R. Fox
;
Timon Schroeter
;
Jan M. Kriegl
;
Sebastian Mika
;
Fabian Rathke
, et al.
소스
Journal of Chemical Information and Modeling
. 49:1486-1496
Web of Science
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7 .
From Molecular Shape to Potent Bioactive Agents I: Bioisosteric Replacement of Molecular Fragments
저자
by
Ewgenij Proschak
;
Gisbert Schneider
;
Oliver Rau
;
Heiko Zettl
;
Jan M. Kriegl
, et al.
소스
ChemMedChem
. 4:41-44
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7 .
The impact of data integrity on decision making in early lead discovery
저자
by
Bernd Beck
;
Jan M. Kriegl
;
Daniel Seeliger
.
소스
Journal of computer-aided molecular design
. 29(9)
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