While AlphaFold 3 made the advance of accurately predicting molecular complex structures, in silico binding affinity calculations as achieved by Boltz-2, had not been (publicly) shown by DeepMind ...

This is the official repository of preprint Comparative assessment of co-folding models for molecular glue ternary structure prediction.

The degradation of macroplastics results in micro/nanoplastics (MNPs) in the natural environment, inducing high health risks worldwide. It remains challenging to characterize the accurate molecular ...

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Hydrocolloid Laboratory, San-Ei Gen F.F.I., Inc., 1-1-11 Sanwa-cho, Toyonaka, Osaka 561-8588, Japan; Department of Chemistry and Chemical Biology, Graduate School of Engineering, Gunma University, 1-5 ...

Although this approach generates large quantities of data, interpreting it and uncovering exact molecular structures is extremely difficult. The resulting datasets often appear as vast tables of ...

To overcome these challenges, we propose a structure-awareness-based multi-modal self-supervised molecular representation pre-training framework (MMSA) designed to enhance molecular graph ...