2505.08774
2026-06-16
q-bio.BM
cs.LG
版本更新
Generative Molecular Design with Steerable and Granular Synthesizability Control
具有可引导和粒度合成性控制的生成式分子设计
Jeff Guo, Víctor Sabanza-Gil, Olha Semenenko, Oleksii Hrabovskyi, Mykola Protopopov, Anna Kapeliukha, Oleksandr Mosia, Sofiia Hatych, Diana Alieksieieva, Tom Nelis, Patrick Molliet, Helena Solé-Àvila, Valentas Olikauskas, Nina Aregger, Irina Morozova, Joseph Schmidt, Zlatko Jončev, Olga Tarkhanova, Petro Borysko, Jerome Waser, Bruno Correia, Jeremy Luterbacher, Philippe Schwaller
发表机构
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Laboratory of Artificial Chemical Intelligence (LIAC)(人工化学智能实验室)
;
NCCR Catalysis(催化联合研究所)
;
Laboratory of Sustainable and Catalytic Processing (LPDC)(可持续与催化加工实验室)
;
CHEMSPACE LLC
;
Enamine Ltd.(Enamine有限公司)
;
Taras Shevchenko National University of Kyiv(基塔斯·谢甫琴科基辅国立大学)
;
V. P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry(V. P. Kukhar生物有机化学与石油化学研究所)
;
Palladin Institute of Biochemistry(Palladin生物化学研究所)
;
Laboratory of Catalysis and Organic Synthesis (LCSO)(催化与有机合成实验室)
;
Laboratory of Protein Design and Immunoengineering (LPDI)(蛋白质设计与免疫工程实验室)
AI总结
提出统一合成约束分子设计与超大规模虚拟筛选的生成框架,通过可引导和粒度合成性控制,生成满足多参数优化目标且具有预测合成路径的分子,在BRD4和Wee1靶点上验证了有效性。