Machine learning-aided generative molecular design
Abstract Machine learning has provided a means to accelerate early-stage drug discovery
by combining molecule generation and filtering steps in a single architecture that leverages …
by combining molecule generation and filtering steps in a single architecture that leverages …
An update on lipophilic efficiency as an important metric in drug design
RA Gallego, MP Edwards… - Expert Opinion on Drug …, 2024 - Taylor & Francis
ABSTRACT Introduction Lipophilic efficiency (LipE) and lipophilic metabolic efficiency
(LipMetE) are valuable tools that can be utilized as part of a multiparameter optimization …
(LipMetE) are valuable tools that can be utilized as part of a multiparameter optimization …
Geometric deep learning-guided Suzuki reaction conditions assessment for applications in medicinal chemistry
Suzuki cross-coupling reactions are considered a valuable tool for constructing carbon-
carbon bonds in small molecule drug discovery. However, the synthesis of chemical matter …
carbon bonds in small molecule drug discovery. However, the synthesis of chemical matter …
[PDF][PDF] De Novo Molecular Design with Machine Intelligence
G Schneider - infochim.u-strasbg.fr
Molecular design can be viewed as a constructive process rooted in pattern recognition
(Figure 1). Medicinal chemists excel in visually recognizing chemical structures and their …
(Figure 1). Medicinal chemists excel in visually recognizing chemical structures and their …