[HTML][HTML] Small molecules and their impact in drug discovery: A perspective on the occasion of the 125th anniversary of the Bayer Chemical Research Laboratory

H Beck, M Härter, B Haß, C Schmeck, L Baerfacker - Drug Discovery Today, 2022 - Elsevier
The year 2021 marks the 125th anniversary of the Bayer Chemical Research Laboratory in
Wuppertal, Germany. A significant number of prominent small-molecule drugs, from Aspirin …

Artificial intelligence, machine learning, and deep learning in real-life drug design cases

C Muller, O Rabal, C Diaz Gonzalez - Artificial intelligence in drug design, 2022 - Springer
The discovery and development of drugs is a long and expensive process with a high
attrition rate. Computational drug discovery contributes to ligand discovery and optimization …

Minireview and perspectives of bimetallic metal–organic framework electrocatalysts for carbon dioxide reduction

Y Jiang, Y Wang, R Chen, Y Li, C Li - Energy & Fuels, 2023 - ACS Publications
The electrocatalytic carbon dioxide reduction reaction (CO2RR) is an important energy
strategy to address the carbon cycle, achieve carbon neutrality, and provide useful energy …

Autonomous design of new chemical reactions using a variational autoencoder

R Tempke, T Musho - Communications Chemistry, 2022 - nature.com
Artificial intelligence based chemistry models are a promising method of exploring chemical
reaction design spaces. However, training datasets based on experimental synthesis are …

[HTML][HTML] Machine-learned digital phase switch for sustainable chemical production

SY Teng, L Galvis, CM Blanco, L Özkan… - Journal of Cleaner …, 2023 - Elsevier
Batch or semi-batch chemical reaction units often requires multiple operational phases to
convert reactants to valuable products. In various chemical production facilities, the …

Providing direction for mechanistic inferences in radical cascade cyclization using a Transformer model

J Xu, Y Zhang, J Han, A Su, H Qiao, C Zhang… - Organic Chemistry …, 2022 - pubs.rsc.org
Even in modern organic chemistry, predicting or proposing a reaction mechanism and
speculating on reaction intermediates remains challenging. For example, it is challenging to …

Continuum Robots and Magnetic Soft Robots: From Models to Interdisciplinary Challenges for Medical Applications

H Wang, Y Mao, J Du - Micromachines, 2024 - mdpi.com
This article explores the challenges of continuum and magnetic soft robotics for medical
applications, extending from model development to an interdisciplinary perspective. First, we …

Trends of Artificial Intelligence (AI) Use in Drug Targets, Discovery and Development: Current Status and Future Perspectives

M Mahapatra, C Sahu, S Mohapatra - Current Drug Targets, 2024 - benthamdirect.com
The applications of artificial intelligence (AI) in pharmaceutical sectors have advanced drug
discovery and development methods. AI has been applied in virtual drug design, molecule …

Future of chemistry in the presence of artificial intelligence

AA El-Meligi - South African Journal of Chemistry, 2023 - scielo.org.za
Science-related subjects including chemistry, physics, mathematics, engineering, and
medicine have all benefited greatly from advanced technology, particularly Artificial …

Expediting Chemical Enhanced Oil Recovery Processes with Prediction of Chemical Reaction Yield Using Machine Learning

A Kumar, RM Rajendran - Abu Dhabi International Petroleum …, 2022 - onepetro.org
Chemical enhanced oil recovery involves enormous combinations of chemicals, surfactants,
etc. The reservoir properties such as temperature, capillary pressure, permeability keeps …