Results 131 to 140 of about 1,867 (174)

Synthesizability <i>via</i> reward engineering: expanding generative molecular design into synthetic space. [PDF]

Chem Sci
Dekleva D, Voronov A, Janet JP, Ekborg A, Borišek J, Rambaher MH, Loeffler HH.   +6 more
europepmc   +1 more source

AgentMol: Multi-Model AI System for Automatic Drug-Target Identification and Molecule Development. [PDF]

Methods Protoc
Karabowicz P, Charkiewicz R, Charkiewicz A, Sulewska A, Nikliński J.   +4 more
europepmc   +1 more source

Incorporating targeted protein structure in deep learning methods for molecule generation in computational drug design. [PDF]

Chem Sci
Vost L, Ziv Y, Deane CM.
europepmc   +1 more source

Precise standard-model predictions for polarised Z-boson pair production and decay at the LHC. [PDF]

Eur Phys J C Part Fields
Carrivale C, Covarelli R, Denner A, Du D, Haitz C, Hoppe M, Javurkova M, Le DN, Linder J, Sa RCL, Mattelaer O, Mondal S, Ortona G, Pelliccioli G, Poncelet R, Potamianos K, Ruiz R, Schönherr M, Siegert F, Xu L, Wu X, Zanderighi G.   +21 more
europepmc   +1 more source

Thermodynamic Limits of Fault-Tolerant Quantum Computing Beyond the Weak-Coupling, Quasistatic Regime. [PDF]

Entropy (Basel)
Guha Majumdar M.
europepmc   +1 more source

Linker-GPT: design of Antibody-drug conjugates linkers with molecular generators and reinforcement learning. [PDF]

Sci Rep
Su A, Luo Y, Zhang C, Duan H.
europepmc   +1 more source

Molecule generation for target protein binding with hierarchical consistency diffusion model. [PDF]

Chem Sci
Li G, Jiang C, Gao Z, Liu Y, Liu C, Chen J, Huang Y, Li J.   +7 more
europepmc   +1 more source

De novo covalent drug generation with enhanced drug-likeness and safety. [PDF]

Commun Biol
Zhang W, Liu T, Dong X, Sun S, Yao X, Li P, Gao L.   +6 more
europepmc   +1 more source

Assessing conformation validity and rationality of deep learning-generated 3D molecules. [PDF]

Nat Commun
Fan F, Xi B, Meng X, Wang H, Zhang B, Xu Q, Feng W, Gao W, Wang X, Wang Y, Zhang H, Zhou F, Liu Z, Zhou W, Huang B.   +14 more
europepmc   +1 more source

Computational Discovery of Dual-Target LDHA/BRD4 Inhibitors Targeting the Lactate-Kla-B7-H3 Immunosuppressive Axis Through AI-Driven Virtual Screening. [PDF]

Pharmaceuticals (Basel)
Zhao R, Han M, Zhang B, Ma M, Zhou X, Sun J.   +5 more
europepmc   +1 more source