TopU-LBVS is a new multi‑target benchmark for ligand‑based virtual screening that addresses shortcomings of previous datasets by using hard‑negative decoys and a fixed 1:40 active‑to‑decoy ratio. It covers 93 protein targets across seven classes, provides three evaluation protocols (full, low‑data, and mini), and includes curated ChEMBL‑35 bioactivity data with property‑matched, structurally similar decoys to reduce shortcut learning. The benchmark comes with released data, fixed splits, evaluation code, and baseline implementations for reproducible comparison of LBVS and molecular representation methods.
arXiv:2608. 19906v1 Announce Type: new Abstract: Accurately ranking active ligands for a target protein pocket from massive chemical libraries remains a central challenge in virtual screening.
By Jia-Qi Lin, Yinghua Yao, Chang-Dong Wang, Yew-Soon Ong, Yuangang Pan
arXiv:2607. 23607v1 Announce Type: new Abstract: Molecular structure elucidation from tandem mass spectra (MS/MS) is a central inverse problem in analytical chemistry.
By Xin Zhao, Yumin Liu, Zhuo Li, Weichu Zheng, Feng Zhu, Xiaokang Yang, Yaohui Jin, Yanyan Xu
arXiv:2510. 24380v2 Announce Type: replace Abstract: Make-on-demand combinatorial synthesis libraries (CSLs) like Enamine REAL have significantly enabled drug discovery efforts.
By Aryan Pedawi, Jordi Silvestre-Ryan, Bradley Worley, Darren J Hsu, Kushal S Shah, Elias Stehle, Jingrong Zhang, Izhar Wallach
arXiv:2607. 17671v1 Announce Type: new Abstract: Large-scale single-cell perturbation atlases make it possible to ask an inverse question: given an observed transcriptional response, which annotated targets and compounds in a fixed library are most consistent with that response?
By Kseniia Vaniushkina, Jeongmin Lim, Jinyong Park
arXiv:2607. 04774v1 Announce Type: new Abstract: Untargeted tandem mass spectrometry (MS/MS) detects thousands of small molecules per biological sample, yet most go unidentified because they are absent from spectral libraries.
By Xujun Che, Xiuxia Du, Depeng Xu