arXiv:2606. 14217v1 Announce Type: new Abstract: Accurate prediction of protein-ligand binding affinity is essential for structure-based drug discovery.
By Peng-Fei Sun, Chuan-Xian Ren, Hong Yan
arXiv:2607. 02212v1 Announce Type: cross Abstract: Aqueous solubility is a key property in early-stage drug discovery, but most predictive models merge physicochemical descriptors and molecular graph information into a single representation, obscuring whether a prediction is driven by global chemistry, molecular structure, or both.
By Sampreeti Bhattacharya, Arkaprava Roy
arXiv:2506. 13196v5 Announce Type: replace Abstract: Accurate prediction of protein-ligand binding affinity is critical for drug discovery.
By Han Liu, Keyan Ding, Peilin Chen, Yinwei Wei, Liqiang Nie, Dapeng Wu, Shiqi Wang
arXiv:2604. 06336v2 Announce Type: replace-cross Abstract: Fragment-level representations provide a natural way to capture recurring molecular substructures and reuse their learned representations across molecules.
By Yi Yang, Ovidiu Daescu
arXiv:2608. 05336v1 Announce Type: cross Abstract: Molecular representations are essential for the evaluation of molecular similarity and the development of structure-property relationships.
By Jacob W. Toney, Ayleen Y. Farnood, Samir Darouich, Heather J. Kulik
arXiv:2302. 12177v4 Announce Type: replace-cross Abstract: Predicting the binding sites of target proteins plays a fundamental role in drug discovery.
By Yang Zhang, Zhewei Wei, Ye Yuan, Chongxuan Li, Wenbing Huang