Results 141 to 150 of about 2,798 (204)

Critical quantum metrology robust against dissipation and nonadiabaticity. [PDF]

Sci Adv
Lü JH, Ning W, Wu F, Zheng RH, Chen K, Zhu X, Yang ZB, Wu HZ, Zheng SB.   +8 more
europepmc   +1 more source

Discovery of novel InhA inhibitors through structural bioinformatics and machine learning-driven QSAR screening of natural products. [PDF]

Biol Methods Protoc
Anthony GI, Nwosu SN, Owolade AJ, Kehinde TO, Teye RG, Akor SE, Fabuyi FS, Nwafor IR, Oleh PK, Ilori TD, Bodun DS.   +10 more
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

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

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

RL-MSVP: Reinforcement Learning and Multi-scale Validation Pipeline Investigating Azole-Fused Pyrimidines as Potential <i>Pf</i>DHODH Inhibitors. [PDF]

ACS Omega
Thomas TV, Thakur A, S AK, Mathew AT, Krishnan A.   +4 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

Integrated In Silico Prioritization of Antidiabetic Phytochemicals from <i>Uvaria chamae</i> P. Beauv. Based on Docking, Induced-Fit Docking, QSAR, and ADMET Analyses. [PDF]

Molecules
Sovegnon T, Fagla SM, Legba BB, Lorent J, Quetin-Leclercq J, Ganfon H, Klotoe JR, Gbaguidi F, Dougnon V.   +8 more
europepmc   +1 more source

Genomic Epidemiology and Machine Learning-Based Drug Discovery for Antimicrobial Resistant Diarrheagenic Escherichia coli. [PDF]

Microbiologyopen
Masood A, Noor F, Rehman A, Barq MG, Iqbal S, Ali MQ, Ahmad S, Naqvi SZH.   +7 more
europepmc   +1 more source

MT-ConBiFormer-GPT: multi-target molecular generation for low-data drug discovery via a contrastive BiFormer-GPT architecture and curriculum learning with cross-domain generalization. [PDF]

Brief Bioinform
Norouzi R, Abbasi K, Razzaghi P, Gharaghani S.   +3 more
europepmc   +1 more source