Reaction InChl (RInChI): Present and future
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2019)
258
Names for structural variability: Alkanes from maximum efficiency to the limits of existence
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2019)
258
Organometallics: InChing forwards to better representations and happier chemists
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2019)
258
Gaining insight into toxicity predicting machine learning algorithms
TOXICOLOGY LETTERS
(2019)
314
S280
Synthesis-enabled stereochemical assignment of the C1-C28 region of hemicalide: A potent cytotoxic polyketide of marine sponge origin
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2019)
257
Computational approaches for predicting Molecular Initiating Events
Toxicology Letters
(2018)
295
S99
(doi: 10.1016/j.toxlet.2018.06.605)
Using Transition State Modeling to Predict Mutagenicity for Michael Acceptors
Journal of chemical information and modeling
(2018)
58
1266
(doi: 10.1021/acs.jcim.8b00130)
International chemical identifier for reactions (RInChI)
Journal of Cheminformatics
(2018)
10
22
(doi: 10.1186/s13321-018-0277-8)
A synthesis-enabled relative stereochemical assignment of the C1-C28 region of hemicalide
Chemical communications (Cambridge, England)
(2018)
54
3247
(doi: 10.1039/c8cc00933c)
Advances in computational NMR structure elucidation by DP4: Automation, optimisation and raw data analysis
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256
International chemical identifier for reactions (RInChI): The key to managing reaction databases effectively
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256
Chemically relevant conformation clustering: Applications to reaction exploration and calculation of spectra
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256
Chemical Reactions: Reaction Prediction and Synthesis Design
(2018)
86
(doi: 10.1002/9783527806539.ch4b)
Using 2D Structural Alerts to Define Chemical Categories for Molecular Initiating Events.
Toxicological Sciences
(2018)
165
213
(doi: 10.1093/toxsci/kfy144)
Doubling the power of DP4 for computational structure elucidation.
Organic and Biomolecular Chemistry
(2017)
15
8998
(doi: 10.1039/C7OB01379E)
Selecting Chiral BINOL-derived Phosphoric Acid Catalysts: General Model to Identify Steric Features Essential For Enantioselectivity
Chemistry (Weinheim an der Bergstrasse, Germany)
(2017)
23
14248
(doi: 10.1002/chem.201702019)
Transfer hydrogenation of ortho-hydroxybenzophenone ketimines catalysed by BINOL-derived phosphoric acid occurs by a 14-membered bifunctional transition structure.
Organic and Biomolecular Chemistry
(2017)
15
6943
(doi: 10.1039/c7ob01345k)
A possible extension to the RInChI as a means of providing machine readable process data.
Journal of Cheminformatics
(2017)
9
23
(doi: 10.1186/s13321-017-0210-6)
(Z)-Selective Takai olefination of salicylaldehydes.
Beilstein Journal of Organic Chemistry
(2017)
13
323
(doi: 10.3762/bjoc.13.35)
Better synthesis for the next molecule
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2017)
254
