Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start - Wang, Yifan; Fleitmann, Lorenz; Raßpe-Lange, Lukas; von der Assen, Niklas; Bardow, André; Leonhard, Kai (Journal of chemical information and modeling, 2025)
Keywords: Algorithms; Aqueous solutions; CAD; Chemical reactions; Computational Chemistry; Computer aided design; Convergence; Design optimization; Drug Design; Genetic Algorithms; Molecular structure; Phenols; Physical properties; Screening; Solvents; Solvents - chemistry