VRAI-selectivity: Calculation of selectivity beyond transition state theory
Org Biomol Chem
(2021)
19
3940
(doi: 10.1039/D1OB00234A)
Use of chemical informatics, quantum chemistry modelling and artificial intelligence algorithms to predict molecular initiating events
TOXICOLOGY LETTERS
(2021)
350
S17
(doi: 10.17863/CAM.79048)
Machine learning in predictive toxicology: recent applications and future directions for classification models
Chemical Research in Toxicology
(2020)
34
217
Confidence in Inactive and Active Predictions from Structural Alerts.
Chemical research in toxicology
(2020)
33
3010
A Computational and Experimental Investigation of the Origin of Selectivity in the Chiral Phosphoric Acid-Catalyzed Enantioselective Minisci Reaction
Journal of the American Chemical Society
(2020)
142
21091
(doi: 10.1021/jacs.0c09668)
Neural network activation similarity: A new measure to assist decision making in chemical toxicology
Chemical science
(2020)
11
7335
(doi: 10.1039/d0sc01637c)
Synergism of anisotropic and computational NMR methods reveals the likely configuration of phormidolide A
Chemical Communications
(2020)
(doi: 10.1039/d0cc03055d)
In Silico Guidance for In Vitro Androgen and Glucocorticoid Receptor ToxCast Assays.
Environ Sci Technol
(2020)
54
7461
(doi: 10.1021/acs.est.0c01105)
Rapid Route-Finding for Bifurcating Organic Reactions.
Journal of the American Chemical Society
(2020)
142
9210
(doi: 10.1021/jacs.9b13449)
DP4-AI automated NMR data analysis: straight from spectrometer to structure
Chemical science
(2020)
11
4351
(doi: 10.1039/d0sc00442a)
Quantitative Predictions for Molecular Initiating Events Using Three-Dimensional Quantitative Structure-Activity Relationships.
Chemical research in toxicology
(2020)
33
324
DP4-AI Automated NMR Data Analysis: Straight from Spectrometer to Structure
chemrxiv
(2020)
(doi: 10.26434/chemrxiv.11763255)
DP4-AI Automated NMR Data Analysis: Straight from Spectrometer to Structure
Chemical Science
(2020)
Towards the Total Synthesis of Hemicalide: Synthesis of the C27-C46 Region
MARINE DRUGS
(2020)
18
Structural Alerts and Random Forest Models in a Consensus Approach for Receptor Binding Molecular Initiating Events.
Chemical Research in Toxicology
(2019)
33
388
Guest Binding via N−H⋅⋅⋅π Bonding and Kinetic Entrapment by an Inorganic Macrocycle
Angew Chem Int Ed Engl
(2019)
58
10655
(doi: 10.1002/anie.201905771)
Guest Binding via N−H⋅⋅⋅π Bonding and Kinetic Entrapment by an Inorganic Macrocycle
Angewandte Chemie
(2019)
131
10765
(doi: 10.1002/ange.201905771)
The optimal DFT approach in DP4 NMR structure analysis - pushing the limits of relative configuration elucidation.
Org Biomol Chem
(2019)
17
5886
(doi: 10.1039/c9ob00840c)
