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Christian Tyrchan
Christian Tyrchan
Director Computational Chemistry, BioPharmaceuticals R&D, Early R&I, AstraZeneca
Verifierad e-postadress på astrazeneca.com
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Generating focused molecule libraries for drug discovery with recurrent neural networks
MHS Segler, T Kogej, C Tyrchan, MP Waller
ACS central science 4 (1), 120-131, 2018
9442018
Recent developments of the chemistry development kit (CDK)-an open-source java library for chemo-and bioinformatics
C Steinbeck, C Hoppe, S Kuhn, M Floris, R Guha, EL Willighagen
Current pharmaceutical design 12 (17), 2111-2120, 2006
5272006
Randomized SMILES strings improve the quality of molecular generative models
J Arús-Pous, SV Johansson, O Prykhodko, EJ Bjerrum, C Tyrchan, ...
Journal of cheminformatics 11 (1), 1-13, 2019
1522019
Structural and conformational determinants of macrocycle cell permeability
B Over, P Matsson, C Tyrchan, P Artursson, BC Doak, MA Foley, ...
Nature Chemical Biology 12 (12), 1065-1074, 2016
1332016
REINVENT 2.0: an AI tool for de novo drug design
T Blaschke, J Arús-Pous, H Chen, C Margreitter, C Tyrchan, O Engkvist, ...
Journal of chemical information and modeling 60 (12), 5918-5922, 2020
1112020
Direct steering of de novo molecular generation with descriptor conditional recurrent neural networks
PC Kotsias, J Arús-Pous, H Chen, O Engkvist, C Tyrchan, EJ Bjerrum
Nature Machine Intelligence 2 (5), 254-265, 2020
1002020
SMILES-based deep generative scaffold decorator for de-novo drug design
J Arús-Pous, A Patronov, EJ Bjerrum, C Tyrchan, JL Reymond, H Chen, ...
Journal of cheminformatics 12 (1), 1-18, 2020
902020
Making every SAR point count: the development of Chemistry Connect for the large-scale integration of structure and bioactivity data
S Muresan, P Petrov, C Southan, MJ Kjellberg, T Kogej, C Tyrchan, ...
Drug Discovery Today 16 (23-24), 1019-1030, 2011
842011
Matched molecular pair analysis in short: algorithms, applications and limitations
C Tyrchan, E Evertsson
Computational and structural biotechnology journal 15, 86-90, 2017
712017
Structural analysis and prediction of protein mutant stability using distance and torsion potentials: role of secondary structure and solvent accessibility
V Parthiban, MM Gromiha, C Hoppe, D Schomburg
Proteins: Structure, Function, and Bioinformatics 66 (1), 41-52, 2007
702007
Comparison of molecular fingerprint methods on the basis of biological profile data
A Steffen, T Kogej, C Tyrchan, O Engkvist
Journal of chemical information and modeling 49 (2), 338-347, 2009
652009
Annotated chemical patent corpus: a gold standard for text mining
SA Akhondi, AG Klenner, C Tyrchan, AK Manchala, K Boppana, D Lowe, ...
PloS one 9 (9), e107477, 2014
572014
Prediction of protein thermostability with a direction‐and distance‐dependent knowledge‐based potential
C Hoppe, D Schomburg
Protein Science 14 (10), 2682-2692, 2005
552005
Intramolecular hydrogen bond expectations in medicinal chemistry
F Giordanetto, C Tyrchan, J Ulander
ACS medicinal chemistry letters 8 (2), 139-142, 2017
532017
Physicochemical property profiles of marketed drugs, clinical candidates and bioactive compounds
C Tyrchan, N Blomberg, O Engkvist, T Kogej, S Muresan
Bioorganic & medicinal chemistry letters 19 (24), 6943-6947, 2009
392009
A class of highly selective inhibitors bind to an active state of PI3Kγ
G Gangadhara, G Dahl, T Bohnacker, R Rae, J Gunnarsson, S Blaho, ...
Nature Chemical Biology 15 (4), 348-357, 2019
372019
Follow-on drugs: How far should chemists look?
F Giordanetto, J Boström, C Tyrchan
Drug discovery today 16 (15-16), 722-732, 2011
342011
Theoretical studies of chemical reactivity of metabolically activated forms of aromatic amines toward DNA
I Shamovsky, L Ripa, N Blomberg, LA Eriksson, P Hansen, C Mee, ...
Chemical Research in Toxicology 25 (10), 2236-2252, 2012
332012
Discovery of highly isoform selective orally bioavailable phosphoinositide 3-kinase (PI3K)-γ inhibitors
N Pemberton, M Mogemark, S Arlbrandt, P Bold, RJ Cox, C Gardelli, ...
Journal of Medicinal Chemistry 61 (12), 5435-5441, 2018
322018
Molecular optimization by capturing chemist’s intuition using deep neural networks
J He, H You, E Sandström, E Nittinger, EJ Bjerrum, C Tyrchan, ...
Journal of cheminformatics 13 (1), 1-17, 2021
292021
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Artiklar 1–20