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pro vyhledávání: '"Reidenbach, Danny"'
Structure-Based Drug Design (SBDD) focuses on generating valid ligands that strongly and specifically bind to a designated protein pocket. Several methods use machine learning for SBDD to generate these ligands in 3D space, conditioned on the structu
Externí odkaz:
http://arxiv.org/abs/2406.16821
Molecular conformer generation (MCG) is an important task in cheminformatics and drug discovery. The ability to efficiently generate low-energy 3D structures can avoid expensive quantum mechanical simulations, leading to accelerated virtual screening
Externí odkaz:
http://arxiv.org/abs/2306.14852
We address the task of controlled generation of small molecules, which entails finding novel molecules with desired properties under certain constraints (e.g., similarity to a reference molecule). Here we introduce MolMIM, a probabilistic auto-encode
Externí odkaz:
http://arxiv.org/abs/2208.09016