Results 201 to 210 of about 3,031,472 (250)

Mutation-Aware Machine Learning Framework for Predicting Binding Affinity of Nirmatrelvir Analogs Targeting Coronavirus Main Proteases. [PDF]

Molecules
Rahman MS, Hasan MM, M Islam S.
europepmc   +1 more source

Organic Materials of Tomorrow: Horizons of Artificial Intelligence

Advanced Materials, EarlyView.
This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena, J. Terence Blaskovits, Kun‐Han Lin, Denis Andrienko   +3 more
wiley   +1 more source

PyMolGen: Database-Driven Molecular Generation of Drug-Like Compounds. [PDF]

J Chem Inf Model
Falcone BN, Hutcheon MJ, Zaidi JM, Stocks MJ, Hamill KE, Jamieson C, Williams HJ, Palmer DS, Baxter A, Pickett SD, Hirst JD.   +10 more
europepmc   +1 more source

“Smelltronics”—From Gas to Smell Sensing

Advanced Materials, EarlyView.
The emerging field of smelltronics, encompassing sensing technologies for complex volatile organic compounds, holds significant potential for extracting valuable chemical information. It facilitates the noninvasive, real‐time monitoring of humans, food, and the environment.
Takeshi Ono, Tsunaki Takahashi, Jiangyang Liu, Haruka Honda, Zeng Jing, Wataru Tanaka, Takuro Hosomi, Takeshi Yanagida   +7 more
wiley   +1 more source

Observed fingerprint of global warming exposes model biases in regional climate attribution. [PDF]

Sci Adv
Aru H, Olonscheck D, Marotzke J, Li C.
europepmc   +1 more source

Structural diversity and chemical space analysis of a PROTAC database using unsupervised machine learning. [PDF]

Sci Rep
Kharwar A, Marbán-González A, Medina-Franco JL, Velázquez-Martínez CA.   +3 more
europepmc   +1 more source

Molecular architecture of OXGR1 reveals an evolutionary conserved mechanisms for metabolite surveillance. [PDF]

EMBO J
Zhang X, Lu Y, He X, Guo S, Li C, Wang Y, Gao Y, Yao J, Yuan Q, Tang Y, Hu J, Hu W, Luo Z, Wu K, Wang Y, Yin W, Xie X, Xu HE, Liu H.   +18 more
europepmc   +1 more source

Evolving CRBN ligands enhance the drug-like properties of protein degraders. [PDF]

J Enzyme Inhib Med Chem
Ji XQ, Wang L, Dai XJ.
europepmc   +1 more source

Lone pair localization governs ferroelectric stability and excitonic properties in lead free halide perovskites. [PDF]

Sci Rep
Rahimi S, Jalali-Asadabadi S.
europepmc   +1 more source

Cooperative molecular interaction networks govern PARP1 inhibitor selectivity and binding affinity. [PDF]

PLoS Comput Biol
Feito A, DeMoya-Valenzuela N, Privat C, R Tejedor A, Paniagua-Herranz L, Garaizar A, Ocana A, Espinosa JR.   +7 more
europepmc   +1 more source