LDDM (Large Drug Discovery Model) is introduced, a generative framework that supports a range of drug discovery tasks, including constrained and unconstrained docking, fragment linking and growing, and de novo design, and a programmable design algorithm that enables accurate design of synthetically accessible compounds...
Ilia Igashov, Arne Schneuing, Adrian W. Dobbelstein et al.· bioRxiv· 0 citations
Cytochrome P450 3A4 (CYP3A4) metabolizes roughly half of all marketed drugs, and its inhibition can cause clinically significant drug-drug interactions. The enzyme accommodates chemically diverse ligands, making binding modes and metabolic outcomes difficult to predict. Previous X-ray crystallography efforts have lever...
Anna K. Orta, Jan-Hannes Schäfer, G. Correy et al.· bioRxiv· 0 citations
This work structurally characterize chimeric ribosomes derived from Escherichia coli, Pseudomonas aeruginosa, and Vibrio cholerae using cryo-electron microscopy and uncover a potential relationship between 16S ribosomal RNA (rRNA) stability and translation efficiency, providing new insights into rRNA structural malleab...
Tushar Raskar, Alan Costello, A. Badran et al.· Nucleic Acids Research· 0 citations
