RetroBioCat as a computer-aided synthesis planning tool for biocatalytic reactions and cascades

Asymmetric β-methylation of L- and D-α-amino acids by a self-contained enzyme cascade

(2020) Cangsong Liao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Enantioselective Bioamination of Aromatic Alkanes Using Ammonia: A Multienzymatic Cascade Approach

(2020) Hui Wang et al.   ChemCatChem

AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning

(2020) Samuel Genheden et al.   Journal of Cheminformatics

Biocatalytic N-Alkylation of Amines Using Either Primary Alcohols or Carboxylic Acids via Reductive Aminase Cascades

(2019) Jeremy I. Ramsden et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

One-Pot Biocatalytic Synthesis of Substituted d-Tryptophans from Indoles Enabled by an Engineered Aminotransferase

(2019) Fabio Parmeggiani et al.   ACS Catalysis

DeepChemStable: Chemical Stability Prediction with an Attention-Based Graph Convolution Network

(2019) Xiuming Li et al.   Journal of Chemical Information and Modeling

Deracemization of Racemic Amines to Enantiopure (R )- and (S )-amines by Biocatalytic Cascade Employing ω-Transaminase and Amine Dehydrogenase

(2019) Sanghan Yoon et al.   ChemCatChem

Engineering a Seven Enzyme Biotransformation using Mathematical Modelling and Characterized Enzyme Parts

(2019) William Finnigan et al.   ChemCatChem

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

(2019) Connor W. Coley et al.   Journal of Chemical Information and Modeling

Methoxamine Synthesis in a Biocatalytic 1-Pot 2-Step Cascade Approach

(2019) Vanessa Erdmann et al.   ACS Catalysis

Chiral synthesis of LSD1 inhibitor GSK2879552 enabled by directed evolution of an imine reductase

(2019) Markus Schober et al.   Nature Catalysis

Bi‐enzymatic Conversion of Cinnamic Acids to 2‐Arylethylamines

(2019) Nicholas Weise et al.   ChemCatChem

One‐Pot Enzyme Cascade for Controlled Synthesis of Furancarboxylic Acids from 5‐Hydroxymethylfurfural by H 2 O 2 Internal Recycling

(2019) Hao‐Yu Jia et al.   ChemSusChem

One-Pot Biocatalytic Cascade Reduction of Cyclic Enimines for the Preparation of Diastereomerically Enriched N-Heterocycles

(2019) Thomas W. Thorpe et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Efficient production of phenylpropionic acids by an amino‐group‐transformation biocatalytic cascade

(2019) Jinhui Wang et al.   BIOTECHNOLOGY AND BIOENGINEERING

One-Pot Biocatalytic Transformation of Adipic Acid to 6-Aminocaproic Acid and 1,6-Hexamethylenediamine Using Carboxylic Acid Reductases and Transaminases

(2019) Tatiana P. Fedorchuk et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Design of an in vitro biocatalytic cascade for the manufacture of islatravir

(2019) Mark A. Huffman et al.   SCIENCE

Asymmetric Synthesis of Dihydropinidine Enabled by Concurrent Multienzyme Catalysis and a Biocatalytic Alternative to Krapcho Dealkoxycarbonylation

(2019) Natália Alvarenga et al.   ACS Catalysis

Reinforcement Learning for Bioretrosynthesis

(2019) Mathilde Koch et al.   ACS Synthetic Biology

Machine Learning in Computer-Aided Synthesis Planning

(2018) Connor W. Coley et al.   ACCOUNTS OF CHEMICAL RESEARCH

Characterization of a new nitrilase from Hoeflea phototrophica DFL-43 for a two-step one-pot synthesis of (S)-β-amino acids

(2018) Zhi-Jun Zhang et al.   APPLIED MICROBIOLOGY AND BIOTECHNOLOGY

Selenzyme: enzyme selection tool for pathway design

(2018) Pablo Carbonell et al.   BIOINFORMATICS

The limits to biocatalysis: pushing the envelope

(2018) Roger A. Sheldon et al.   CHEMICAL COMMUNICATIONS

Bio-derived production of cinnamyl alcohol via a three step biocatalytic cascade and metabolic engineering

(2018) Evaldas Klumbys et al.   GREEN CHEMISTRY

SCScore: Synthetic Complexity Learned from a Reaction Corpus

(2018) Connor W. Coley et al.   Journal of Chemical Information and Modeling

Automated reaction database and reaction network analysis: extraction of reaction templates using cheminformatics

(2018) Pieter P. Plehiers et al.   Journal of Cheminformatics

Chematica: A Story of Computer Code That Started to Think like a Chemist

(2018) Bartosz A. Grzybowski et al.   Chem

Planning chemical syntheses with deep neural networks and symbolic AI

(2018) Marwin H. S. Segler et al.   NATURE

Biocatalytic production of amino-carbohydrates through oxidoreductase and transaminase cascades

(2018) Ville Aumala et al.   ChemSusChem

RetroRules: a database of reaction rules for engineering biology

(2018) Thomas Duigou et al.   NUCLEIC ACIDS RESEARCH

Monoamine Oxidase: Tunable Activity for Amine Resolution and Functionalization

(2018) Vasco F. Batista et al.   ACS Catalysis

Life beyond the Tanimoto coefficient: similarity measures for interaction fingerprints

(2018) Anita Rácz et al.   Journal of Cheminformatics

Extending the application of biocatalysis to meet the challenges of drug development

(2018) Paul N. Devine et al.   Nature Reviews Chemistry

From waste to value – direct utilization of limonene from orange peel in a biocatalytic cascade reaction towards chiral carvolactone

(2017) N. Oberleitner et al.   GREEN CHEMISTRY

A biocatalytic cascade for the amination of unfunctionalised cycloalkanes

(2017) Michele Tavanti et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Combining Aldolases and Transaminases for the Synthesis of 2-Amino-4-hydroxybutanoic Acid

(2017) Karel Hernandez et al.   ACS Catalysis

Computer-Assisted Retrosynthesis Based on Molecular Similarity

(2017) Connor W. Coley et al.   ACS Central Science

Computer-Assisted Synthetic Planning: The End of the Beginning

(2016) Sara Szymkuć et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Highly regio- and enantioselective multiple oxy- and amino-functionalizations of alkenes by modular cascade biocatalysis

(2016) Shuke Wu et al.   Nature Communications

One-Pot Cascade Synthesis of Mono- and Disubstituted Piperidines and Pyrrolidines using Carboxylic Acid Reductase (CAR), ω-Transaminase (ω-TA), and Imine Reductase (IRED) Biocatalysts

(2016) Scott P. France et al.   ACS Catalysis

Constructing Biocatalytic Cascades: In Vitro and in Vivo Approaches to de Novo Multi-Enzyme Pathways

(2016) Scott P. France et al.   ACS Catalysis

Vinylation of Unprotected Phenols Using a Biocatalytic System

(2015) Eduardo Busto et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Synthesis ofD- andL-Phenylalanine Derivatives by Phenylalanine Ammonia Lyases: A Multienzymatic Cascade Process

(2015) Fabio Parmeggiani et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Whole-Cell Biocatalysts for Stereoselective C−H Amination Reactions

(2015) Peter Both et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Cascade Coupling of Ene-Reductases and ω-Transaminases for the Stereoselective Synthesis of Diastereomerically Enriched Amines

(2015) Daniela Monti et al.   ChemCatChem

Amination of ω-Functionalized Aliphatic Primary Alcohols by a Biocatalytic Oxidation-Transamination Cascade

(2015) Mathias Pickl et al.   ChemCatChem

Combined Imine Reductase and Amine Oxidase Catalyzed Deracemization of Nitrogen Heterocycles

(2015) Rachel S. Heath et al.   ChemCatChem

Biocatalytic Access to Chiral Polyesters by an Artificial Enzyme Cascade Synthesis

(2015) Sandy Schmidt et al.   ChemCatChem

One-pot triangular chemoenzymatic cascades for the syntheses of chiral alkaloids from dopamine

(2015) B. R. Lichman et al.   GREEN CHEMISTRY

Validation of RetroPath, a computer-aided design tool for metabolic pathway engineering

(2014) Tamás Fehér et al.   Biotechnology Journal

Catalytic bio–chemo and bio–bio tandem oxidation reactions for amide and carboxylic acid synthesis

(2014) Beatrice Bechi et al.   GREEN CHEMISTRY

A two-step biocatalytic cascade in micro-aqueous medium: using whole cells to obtain high concentrations of a vicinal diol

(2014) Andre Jakoblinnert et al.   GREEN CHEMISTRY

Asymmetric Synthesis of 3-Substituted Cyclohexylamine Derivatives from Prochiral DiketonesviaThree Biocatalytic Steps

(2013) Elina Siirola et al.   ADVANCED SYNTHESIS & CATALYSIS

Multistep Enzymatic Synthesis of Long-Chain α,ω-Dicarboxylic and ω-Hydroxycarboxylic Acids from Renewable Fatty Acids and Plant Oils

(2013) Ji-Won Song et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Two Steps in One Pot: Enzyme Cascade for the Synthesis of Nor(pseudo)ephedrine from Inexpensive Starting Materials

(2013) Torsten Sehl et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Biocatalytic retrosynthesis

(2013) Nicholas J Turner et al.   Nature Chemical Biology

Redox Self-Sufficient Biocatalyst Network for the Amination of Primary Alcohols

(2012) Johann H. Sattler et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Engineering the third wave of biocatalysis

(2012) U. T. Bornscheuer et al.   NATURE

Oxidation-hydroxymethylation-reduction: a one-pot three-step biocatalytic synthesis of optically active α-aryl vicinal diols

(2011) Saravanakumar Shanmuganathan et al.   GREEN CHEMISTRY

A Collection of Robust Organic Synthesis Reactions forIn SilicoMolecule Design

(2011) Markus Hartenfeller et al.   Journal of Chemical Information and Modeling