Results 161 to 170 of about 2,798 (204)

Exploration of Novel Chemical Spaces to Discover JAK1 Inhibitors: An Ensemble Docking-Guided Deep Learning Approach. [PDF]

ACS Omega
Raju B, Narendra G, Mohanta BK, Dixit A.
europepmc   +1 more source

TeLLAgent: a dual-agent framework for reliable scientific discovery with tool-enhanced LLMs. [PDF]

Chem Sci
Sun J, Zhou J, Wang H, Liu W, Yuan J, Wang Y, Xie T, Tan L, Zhang H, Zou Y, Zhang Z, Lu H.   +11 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

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

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

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

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

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

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