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1.
Predicting DNA-Reactivity of N-Nitrosamines: A Quantum Chemical Approach.
Chem Res Toxicol
; 35(11): 2068-2084, 2022 11 21.
Article
in English
| MEDLINE | ID: mdl-36302168
2.
Computational Investigation of Drug Phototoxicity: Photosafety Assessment, Photo-Toxophore Identification, and Machine Learning.
Chem Res Toxicol
; 32(11): 2338-2352, 2019 11 18.
Article
in English
| MEDLINE | ID: mdl-31625387
3.
Predictive Multitask Deep Neural Network Models for ADME-Tox Properties: Learning from Large Data Sets.
J Chem Inf Model
; 59(3): 1253-1268, 2019 03 25.
Article
in English
| MEDLINE | ID: mdl-30615828
4.
Mechanistic investigations of the liver toxicity of the free fatty acid receptor 1 agonist fasiglifam (TAK875) and its primary metabolites.
J Biochem Mol Toxicol
; 33(8): e22345, 2019 Aug.
Article
in English
| MEDLINE | ID: mdl-31066974
5.
Computational Models for Human and Animal Hepatotoxicity with a Global Application Scope.
Chem Res Toxicol
; 29(5): 757-67, 2016 May 16.
Article
in English
| MEDLINE | ID: mdl-26914516
6.
Synthesis and multiparametric evaluation of thiadiazoles and oxadiazoles as diacylglycerol acyltransferase type 1 inhibitors.
Bioorg Med Chem Lett
; 26(1): 25-32, 2016 Jan 01.
Article
in English
| MEDLINE | ID: mdl-26627579
7.
The state of the art in secondary pharmacology and its impact on the safety of new medicines.
Nat Rev Drug Discov
; 2024 May 21.
Article
in English
| MEDLINE | ID: mdl-38773351
8.
Developing a pragmatic consensus procedure supporting the ICH S1B(R1) weight of evidence carcinogenicity assessment.
Front Toxicol
; 6: 1370045, 2024.
Article
in English
| MEDLINE | ID: mdl-38646442
9.
Thiadiazoles as new inhibitors of diacylglycerol acyltransferase type 1.
Bioorg Med Chem Lett
; 22(7): 2497-502, 2012 Apr 01.
Article
in English
| MEDLINE | ID: mdl-22405833
10.
3D-QSAR based on quantum-chemical molecular fields: toward an improved description of halogen interactions.
J Chem Inf Model
; 52(9): 2441-53, 2012 Sep 24.
Article
in English
| MEDLINE | ID: mdl-22917472
11.
Accurate in silico simulation of the rabbit Purkinje fiber electrophysiological assay to facilitate early pharmaceutical cardiosafety assessment: Dream or reality?
J Pharmacol Toxicol Methods
; 115: 107172, 2022.
Article
in English
| MEDLINE | ID: mdl-35427763
12.
Cross clinical-experimental-computational qualification of in silico drug trials on human cardiac purkinje cells for proarrhythmia risk prediction.
Front Toxicol
; 4: 992650, 2022.
Article
in English
| MEDLINE | ID: mdl-36278026
13.
Rational Design of Highly Potent, Selective, and Bioavailable SGK1 Protein Kinase Inhibitors for the Treatment of Osteoarthritis.
J Med Chem
; 65(2): 1567-1584, 2022 01 27.
Article
in English
| MEDLINE | ID: mdl-34931844
14.
Application of Deep Neural Network Models in Drug Discovery Programs.
ChemMedChem
; 16(24): 3772-3786, 2021 12 14.
Article
in English
| MEDLINE | ID: mdl-34596968
15.
A practical guide to secondary pharmacology in drug discovery.
J Pharmacol Toxicol Methods
; 105: 106869, 2020 Sep.
Article
in English
| MEDLINE | ID: mdl-32302774
16.
In vitro secondary pharmacological profiling: An IQ-DruSafe industry survey on current practices.
J Pharmacol Toxicol Methods
; 93: 7-14, 2018.
Article
in English
| MEDLINE | ID: mdl-30030184
17.
Discovery of N-[4-(1H-Pyrazolo[3,4-b]pyrazin-6-yl)-phenyl]-sulfonamides as Highly Active and Selective SGK1 Inhibitors.
ACS Med Chem Lett
; 6(1): 73-8, 2015 Jan 08.
Article
in English
| MEDLINE | ID: mdl-25589934
18.
Predictive in silico off-target profiling in drug discovery.
Future Med Chem
; 6(3): 295-317, 2014 Mar.
Article
in English
| MEDLINE | ID: mdl-24575966
19.
Identification and Application of Antitarget Activity Hotspots to Guide Compound Optimization.
Mol Inform
; 30(11-12): 996-1008, 2011 Dec.
Article
in English
| MEDLINE | ID: mdl-27468154
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