Results 291 to 300 of about 3,429,176 (324)

Free and open source software for computational chemistry education

Wiley Interdisciplinary Reviews: Computational Molecular Science, 2022
Susi Lehtola, Antti J Karttunen
exaly  

Computational Medicinal Chemistry

Journal of Medicinal Chemistry, 2010
Jürgen Bajorath, Martin Stahl
openaire   +3 more sources

Applications of computational chemistry, artificial intelligence, and machine learning in aquatic chemistry research

, 2021
Le He, Lu Bai, D. Dionysiou, Zongsu Wei, Richard Spinney, Chu Chu, Zhang Lin, Ruiyang Xiao   +7 more
semanticscholar   +1 more source

The challenge of predicting distal active site mutations in computational enzyme design

Wiley Interdisciplinary Reviews: Computational Molecular Science, 2021
Sílvia Osuna
exaly  

Chemistry Computer Center

Science, 1980
G. Loew, G. M. Maggiora, B. Garrison, G. Schatz, S. Hagstrom, D. Silver   +5 more
openaire   +3 more sources

Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning

Chemical Reviews, 2021
Aditya Nandy, Chenru Duan, Michael G Taylor   +2 more
exaly  

Computational organic chemistry

Annual Reports Section "B" (Organic Chemistry), 2008
openaire   +1 more source

Computation and Computers in Chemistry

2018
This chapter provides an overview of computation and computers in chemistry. Devising an experiment or analysing its results usually involves some calculation or other. A more fundamental role for computation is to work out the details of the prediction of a particular chemical theory.
openaire   +1 more source

Advances and Open Problems in Federated Learning

Foundations and Trends in Machine Learning, 2021
Han Yu, Ana Cecilia Boetto
exaly  

A critical overview of computational approaches employed for COVID-19 drug discovery

Chemical Society Reviews, 2021
Alexander Tropsha, Alexandre Varnek, Alexey V Zakharov   +2 more
exaly