Search

4 results in Keywords: KNIME

Organic Chemistry

Machine Learning to Reduce Reaction Optimization Lead Time – Proof of Concept with Suzuki, Negishi and Buchwald-Hartwig Cross-Coupling Reactions

Fernando Huerta, Samuel Hallinder, Alexander Minidis

Version 1 posted 07 July 2020

1,273

Downloads

2

Citations

Analytical Chemistry

kGCN: A Graph-Based Deep Learning Framework for Chemical Structures

Ryosuke Kojima, Shoichi Ishida, Masateru Ohta, Hiroaki Iwata, Teruki Honma, Yasushi Okuno

Version 1 posted 19 February 2020

890

Downloads

Theoretical and Computational Chemistry

Automated Framework for Developing Predictive Machine Learning Models for Data-Driven Drug Discovery

Bruno J. Neves, José T. Moreira-Filho, Arthur C. Silva, Joyce V. V. B. Borba, Melina Mottin, Vinicius Alves, Rodolpho C. Braga, Eugene Muratov, Carolina Andrade

Version 1 posted 07 May 2020

833

Downloads

1

Citations

Organic Chemistry

A short scalable route to bis-morpholine spiroacetals and oxazepane analogues: useful 3D-scaffolds for compound library assembly

Daniel Kovari, Louise Male, Kimberley Roper, Christian Mang, Oliver Kunz, Liam Cox

Version 1 posted 04 November 2024

236

Downloads