4.5 Review

Streamlining bioactive molecular discovery through integration and automation

Related references

Note: Only part of the references are listed.
Article Biotechnology & Applied Microbiology

Automating drug discovery

Gisbert Schneider

NATURE REVIEWS DRUG DISCOVERY (2018)

Article Chemistry, Multidisciplinary

Organic synthesis provides opportunities to transform drug discovery

David C. Blakemore et al.

NATURE CHEMISTRY (2018)

Article Multidisciplinary Sciences

Nanoscale synthesis and affinity ranking

Nathan J. Gesmundo et al.

NATURE (2018)

Article Multidisciplinary Sciences

Planning chemical syntheses with deep neural networks and symbolic AI

Marwin H. S. Segler et al.

NATURE (2018)

Review Biotechnology & Applied Microbiology

DNA-encoded chemistry: enabling the deeper sampling of chemical space

Robert A. Goodnow et al.

NATURE REVIEWS DRUG DISCOVERY (2017)

Article Multidisciplinary Sciences

Snap deconvolution: An informatics approach to high-throughput discovery of catalytic reactions

Konstantin Troshin et al.

SCIENCE (2017)

Article Chemistry, Medicinal

Integrated Platform for Expedited Synthesis-Purification-Testing of Small Molecule Libraries

Aleksandra Baranczak et al.

ACS MEDICINAL CHEMISTRY LETTERS (2017)

Article Chemistry, Multidisciplinary

Prediction of Organic Reaction Outcomes Using Machine Learning

Connor W. Coley et al.

ACS CENTRAL SCIENCE (2017)

Review Chemistry, Multidisciplinary

The merger of transition metal and photocatalysis

Jack Twilton et al.

NATURE REVIEWS CHEMISTRY (2017)

Article Chemistry, Multidisciplinary

A segmented flow platform for on-demand medicinal chemistry and compound synthesis in oscillating droplets

Ye-Jin Hwang et al.

CHEMICAL COMMUNICATIONS (2017)

Review Chemistry, Multidisciplinary

Evaluating New Chemistry to Drive Molecular Discovery: Fit for Purpose?

Daniel J. Foley et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)

Article Chemistry, Medicinal

Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists' Bread and Butter

Nadine Schneider et al.

JOURNAL OF MEDICINAL CHEMISTRY (2016)

Review Biotechnology & Applied Microbiology

Small molecules, big targets: drug discovery faces the protein-protein interaction challenge

Duncan E. Scott et al.

NATURE REVIEWS DRUG DISCOVERY (2016)

Article Chemistry, Multidisciplinary

Suzuki-Miyaura cross-coupling optimization enabled by automated feedback

Brandon J. Reizman et al.

REACTION CHEMISTRY & ENGINEERING (2016)

Review Chemistry, Multidisciplinary

Organic Synthesis: March of the Machines

Steven V. Ley et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)

Article Chemistry, Multidisciplinary

Activity-Directed Synthesis with Intermolecular Reactions: Development of a Fragment into a Range of Androgen Receptor Agonists

George Karageorgis et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)

Review Chemistry, Multidisciplinary

Dynamic combinatorial chemistry: a tool to facilitate the identification of inhibitors for protein targets

Milon Mondal et al.

CHEMICAL SOCIETY REVIEWS (2015)

Review Pharmacology & Pharmacy

Active-learning strategies in computer-assisted drug discovery

Daniel Reker et al.

DRUG DISCOVERY TODAY (2015)

Article Multidisciplinary Sciences

Nanomole-scale high-throughput chemistry for the synthesis of complex molecules

Alexander Buitrago Santanilla et al.

SCIENCE (2015)

Article Chemistry, Medicinal

Rings in Drugs

Richard D. Taylor et al.

JOURNAL OF MEDICINAL CHEMISTRY (2014)

Article Chemistry, Multidisciplinary

Efficient discovery of bioactive scaffolds by activity-directed synthesis

George Karageorgis et al.

NATURE CHEMISTRY (2014)

Article Chemistry, Multidisciplinary

Synthetic fermentation of bioactive non-ribosomal peptides without organisms, enzymes or reagents

Yi-Lin Huang et al.

NATURE CHEMISTRY (2014)

Article Biochemistry & Molecular Biology

Estimation of the size of drug-like chemical space based on GDB-17 data

P. G. Polishchuk et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2013)

Article Chemistry, Multidisciplinary

A robustness screen for the rapid assessment of chemical reactions

Karl D. Collins et al.

NATURE CHEMISTRY (2013)

Article Chemistry, Applied

Beyond the Numbers: Charting Chemical Reaction Space

Paul M. Murray et al.

ORGANIC PROCESS RESEARCH & DEVELOPMENT (2013)

Article Chemistry, Medicinal

Integrated Synthesis and Testing of Substituted Xanthine Based DPP4 Inhibitors: Application to Drug Discovery

Werngard Czechtizky et al.

ACS MEDICINAL CHEMISTRY LETTERS (2013)

Review Chemistry, Multidisciplinary

Lead-Oriented Synthesis: A New Opportunity for Synthetic Chemistry

Alan Nadin et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)

Review Plant Sciences

Natural Products As Sources of New Drugs over the 30 Years from 1981 to 2010

David J. Newman et al.

JOURNAL OF NATURAL PRODUCTS (2012)

Article Chemistry, Medicinal

Scaffold Diversity of Exemplified Medicinal Chemistry Space

Sarah R. Langdon et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)

Article Chemistry, Medicinal

What Do Medicinal Chemists Actually Make? A 50-Year Retrospective

W. Patrick Walters et al.

JOURNAL OF MEDICINAL CHEMISTRY (2011)

Article Chemistry, Medicinal

The Medicinal Chemist's Toolbox: An Analysis of Reactions Used in the Pursuit of Drug Candidates

Stephen D. Roughley et al.

JOURNAL OF MEDICINAL CHEMISTRY (2011)

Article Biotechnology & Applied Microbiology

Impact of high-throughput screening in biomedical research

Ricardo Macarron et al.

NATURE REVIEWS DRUG DISCOVERY (2011)

Article Chemistry, Medicinal

Automated Lead Optimization of MMP-12 Inhibitors Using a Genetic Algorithm

Stephen D. Pickett et al.

ACS MEDICINAL CHEMISTRY LETTERS (2011)

Review Chemistry, Multidisciplinary

Factors Determining the Selection of Organic Reactions by Medicinal Chemists and the Use of These Reactions in Arrays (Small Focused Libraries)

Tony W. J. Cooper et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2010)

Article Biotechnology & Applied Microbiology

How to improve R&D productivity: the pharmaceutical industry's grand challenge

Steven M. Paul et al.

NATURE REVIEWS DRUG DISCOVERY (2010)

Article Chemistry, Organic

Structural diversity of organic chemistry. A scaffold analysis of the CAS Registry

Alan H. Lipkus et al.

JOURNAL OF ORGANIC CHEMISTRY (2008)

Article Chemistry, Multidisciplinary

Integrated microfluidics for parallel screening of an in situ click chemistry library

Jinyi Wang et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2006)

Article Chemistry, Medicinal

Leveraging the advantages offered by microfluidics to enhance the drug discovery process

SYFW Hawkes et al.

QSAR & COMBINATORIAL SCIENCE (2005)

Review Biochemistry & Molecular Biology

Natural products - a simple model to explain chemical diversity

RD Firn et al.

NATURAL PRODUCT REPORTS (2003)