arXiv:2606. 23856v1 Announce Type: new Abstract: Generative molecular models for drug design are a promising direction with much active research.
By Konstantin Yatsenko, Arvind Thiagarajan
arXiv:2606. 30551v1 Announce Type: cross Abstract: Calculation of binding energies for protein-ligand molecular systems requires accurate treatment of the electronic structure, a quantum chemistry problem that scales exponentially on classical hardware, while current quantum hardware remains too noisy for the required circuit depths.
By Anurag K. S. V., Ashish Kumar Patra, Manas Mukherjee, Ruchika Bhat, Sai Shankar P., Rahul Maitra, Jaiganesh G
arXiv:2609.37384v1 Announce Type: new
Abstract: Molecular representation learning is central to computer-aided drug discovery. Molecular graphs, SMILES strings, and 3D conformations provide complemen...
By Linqing Mo, Jiayu Zhou, Bin Chen
arXiv:2410.20317v2 Announce Type: replace
Abstract: Molecular dynamics (MD) simulations are a principled but computationally expensive approach for studying protein conformational variability, making...
By Siddharth Viswanath, Xingzhi Sun, Lucas Lee, Danqi Liao, Hiren Madhu, David R. Johnson, Jo\~ao Felipe Rocha, Egbert Castro, Jackson D. Grady, Michael Perlmutter, Dhananjay Bhaskar, Smita Krishnaswamy
arXiv:2607. 19237v1 Announce Type: new Abstract: Designing small molecule ligands that bind with high affinity to specific protein pockets is a fundamental goal in drug discovery, as small molecules constitute a major fraction of approved therapeutics.
By Yiming Qin, Kai Yi, Miruna Cretu, Sjors H. W. Scheres, Pietro Li\`o, Pascal Frossard
arXiv:2506. 14488v2 Announce Type: replace-cross Abstract: Structure-based drug design (SBDD) models are central to modern pharmaceutical research, enabling the rational exploration of protein-ligand interactions at atomic resolution.
By Dong Xu, Zhangfan Yang, Junchuang Cai, Sisi Yuan, Zexuan Zhu, Jianqiang Li, Junkai Ji