Results 171 to 180 of about 2,356,950 (226)

Utility-Scale Quantum Computational Chemistry. [PDF]

J Phys Chem Lett
Castaldo D, Reiher M.
europepmc   +1 more source

Disentangled diffusion model for 3D molecular generation with protein-ligand interaction priors. [PDF]

Bioinformatics
Huang Z, Yang L, Qin C, Xing Y, Yu H, Zhou X, Zheng B, Wang Y, Gao X, Yang W.   +9 more
europepmc   +1 more source

From Latent Manifolds to Targeted Molecular Probes: An Interpretable, Kinome-Scale Generative Machine Learning Framework for Family-Based Kinase Ligand Design. [PDF]

Biomolecules
Verkhivker G, Kassab R, Krishnan K.
europepmc   +1 more source

First systematic experimental 2D mapping of linearly polarized <i>γ</i>-ray polarimetric distributions in relativistic Compton scattering. [PDF]

Natl Sci Rev
Chen K, Wang X, Xu H, Fan G, Wang Z, Hao Z, Liu L, Zhang Y, Jin S, Li Z, Jiao P, Sun Q, Zhou M, Shen Y, Xu M, Yang C, Ding J, Wang H, Shen W, Ma Y.   +19 more
europepmc   +1 more source

Environment-Induced Renormalization of Molecular Polarizabilities. [PDF]

ACS Phys Chem Au
Fiedler J.
europepmc   +1 more source

De Novo Molecular Design and Bioactivity Prediction of Novel Hexahydroquinolines as <i>Plasmodium falciparum</i> Calcium-Dependent Protein Kinase 4 (CDPK4) Inhibitors. [PDF]

Bioinform Biol Insights
Oduselu GO, Bodun DS, Ajani OO, Conway DJ, Amenga-Etego LN, Oyibo W, Awandare GA.   +6 more
europepmc   +1 more source

Deep Learning-Based Virtual Screening Identifies Potential Small-Molecule Inhibitors of ASK1: Natural Product Lead Discovery for MASH. [PDF]

Int J Mol Sci
Zhao R, Yang J, Han M, Tang S, Hu H, Guo J, Ma M, Sun J, Zhou X.   +8 more
europepmc   +1 more source

Target-aware molecule SMILES generation using a large language model with retrieval-augmented generation, multi-turn memory, and a predictive model. [PDF]

J Comput Aided Mol Des
Karabowicz P, Charkiewicz R, Charkiewicz A, Nikliński J.   +3 more
europepmc   +1 more source

The impact of social-emotional learning interventions on teacher well-being: a meta-analysis. [PDF]

BMC Psychol
Dou D, Chen Y, Zhu X, Wu X, Lei LSM, Shi J.   +5 more
europepmc   +1 more source

Large Language Model Agent for Modular Task Execution in Drug Discovery. [PDF]

J Chem Inf Model
Ock J, Meda RS, Badrinarayanan S, Aluru NS, Chandrasekhar A, Barati Farimani A.   +5 more
europepmc   +1 more source