相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。BRENDA, the ELIXIR core data resource in 2021: new developments and updates
Antje Chang et al.
NUCLEIC ACIDS RESEARCH (2021)
RetroBioCat as a computer-aided synthesis planning tool for biocatalytic reactions and cascades
William Finnigan et al.
NATURE CATALYSIS (2021)
Mapping the space of chemical reactions using attention-based neural networks
Philippe Schwaller et al.
NATURE MACHINE INTELLIGENCE (2021)
Stereoselective Biotransformations of Cyclic Imines in Recombinant Cells of Synechocystis sp. PCC 6803
Hanna C. Buechsenschuetz et al.
CHEMCATCHEM (2020)
Visualization of very large high-dimensional data sets as minimum spanning trees
Daniel Probst et al.
JOURNAL OF CHEMINFORMATICS (2020)
Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates
Giorgio Pesciullesi et al.
NATURE COMMUNICATIONS (2020)
C=C-Ene-Reductases Reduce the C=N Bond of Oximes
Stefan Velikogne et al.
ACS CATALYSIS (2020)
State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis
Igor V. Tetko et al.
NATURE COMMUNICATIONS (2020)
Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain
Amol Thakkar et al.
CHEMICAL SCIENCE (2020)
Enzyme annotation for orphan and novel reactions using knowledge of substrate reactive sites
Noushin Hadadi et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2019)
Stereodivergent Protein Engineering of a Lipase To Access All Possible Stereoisomers of Chiral Esters with Two Stereocenters
Jian Xu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application
Connor W. Coley et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction
Philippe Schwaller et al.
ACS CENTRAL SCIENCE (2019)
Inside Cover: Synergistic N-Heterocyclic Carbene/Palladium-Catalyzed Umpolung 1,4-Addition of Aryl Iodides to Enals (Angew. Chem. Int. Ed. 1/2020)
Wenjun Yang et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)
Data-driven Chemical Reaction Prediction and Retrosynthesis
Vishnu H. Nair et al.
CHIMIA (2019)
Machine Learning in Computer-Aided Synthesis Planning
Connor W. Coley et al.
ACCOUNTS OF CHEMICAL RESEARCH (2018)
deepNF: deep network fusion for protein function prediction
Vladimir Gligorijevic et al.
BIOINFORMATICS (2018)
Multiclassification Prediction of Enzymatic Reactions for Oxidoreductases and Hydrolases Using Reaction Fingerprints and Machine Learning Methods
Yingchun Cai et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)
Found in Translation: predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models
Philippe Schwaller et al.
CHEMICAL SCIENCE (2018)
Planning chemical syntheses with deep neural networks and symbolic AI
Marwin H. S. Segler et al.
NATURE (2018)
Engineering P450LaMO stereospecificity and product selectivity for selective C-H oxidation of tetralin-like alkylbenzenes
Ren-Jie Li et al.
CATALYSIS SCIENCE & TECHNOLOGY (2018)
A probabilistic molecular fingerprint for big data settings
Daniel Probst et al.
JOURNAL OF CHEMINFORMATICS (2018)
Directed Evolution: Bringing New Chemistry to Life
Frances H. Arnold
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2018)
Role of Biocatalysis in Sustainable Chemistry
Roger A. Sheldon et al.
CHEMICAL REVIEWS (2018)
Substrate specificity of E-coli uridine phosphorylase. Further evidences of high-syn conformation of the substrate in uridine phosphorolysis
C. S. Alexeev et al.
NUCLEOSIDES NUCLEOTIDES & NUCLEIC ACIDS (2017)
Protein-Protein Interactions Prediction Using a Novel Local Conjoint Triad Descriptor of Amino Acid Sequences
Jun Wang et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2017)
The selective oxidation of substituted aromatic hydrocarbons and the observation of uncoupling via redox cycling during naphthalene oxidation by the CYP101B1 system
Emma A. Hall et al.
CATALYSIS SCIENCE & TECHNOLOGY (2017)
Retrosynthetic Reaction Prediction Using Neural Sequence-to-Sequence Models
Bowen Liu et al.
ACS CENTRAL SCIENCE (2017)
Prediction of Organic Reaction Outcomes Using Machine Learning
Connor W. Coley et al.
ACS CENTRAL SCIENCE (2017)
Surveying Enantioselectivity of Two Candida antarctica-lipase-B Homologs Towards Chiral sec-Alcohols
Young-Hyun Kim et al.
BULLETIN OF THE KOREAN CHEMICAL SOCIETY (2017)
Esterase-sensitive sulfur dioxide prodrugs inspired by modified Julia olefination
Wenyi Wang et al.
CHEMICAL COMMUNICATIONS (2017)
Whole-Cell Biocatalysts for Stereoselective C-H Amination Reactions
Peter Both et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)
Transition State Structure and Inhibition of Rv0091, a 5′-Deoxyadenosine/5′-methylthioadenosine Nucleosidase from Mycobacterium tuberculosis
Hilda A. Namanja-Magliano et al.
ACS CHEMICAL BIOLOGY (2016)
Rapid probing of the reactivity of P450 monooxygenases from the CYP116B subfamily using a substrate-based method
Ren-Jie Li et al.
NEW JOURNAL OF CHEMISTRY (2016)
The efficient and selective catalytic oxidation of para-substituted cinnamic acid derivatives by the cytochrome P450 monooxygenase, CYP199A4
Rebecca R. Chao et al.
RSC ADVANCES (2016)
Neural Networks for the Prediction of Organic Chemistry Reactions
Jennifer N. Wei et al.
ACS CENTRAL SCIENCE (2016)
Biocatalytic Access to Chiral Polyesters by an Artificial Enzyme Cascade Synthesis
Sandy Schmidt et al.
CHEMCATCHEM (2015)
Benzylic hydroxylation of aromatic compounds by P450 BM3
Katharina Neufeld et al.
GREEN CHEMISTRY (2013)
Synthesis of Enantiopure Fluorohydrins Using Alcohol Dehydrogenases at High Substrate Concentrations
Wioleta Borzecka et al.
JOURNAL OF ORGANIC CHEMISTRY (2013)
Asymmetric Bio-amination of Ketones in Organic Solvents
Francesco G. Mutti et al.
ADVANCED SYNTHESIS & CATALYSIS (2012)
A 1,6-Ring Closure Mechanism for (+)-δ-Cadinene Synthase?
Juan A. Faraldos et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Enzyme Promiscuity: A Mechanistic and Evolutionary Perspective
Olga Khersonsky et al.
ANNUAL REVIEW OF BIOCHEMISTRY, VOL 79 (2010)
Asymmetric Synthesis of Both Antipodes of β-Hydroxy Nitriles and β-Hydroxy Carboxylic Acids via Enzymatic Reduction or Sequential Reduction/Hydrolysis
Haribabu Ankati et al.
JOURNAL OF ORGANIC CHEMISTRY (2009)
Enzyme promiscuity: mechanism and applications
Karl Hult et al.
TRENDS IN BIOTECHNOLOGY (2007)