Results 141 to 150 of about 551,409 (217)

Ribifolones A-H, New Macrocyclic Diterpenes from <i>Jatropha ribifolia</i>, Their Cytotoxic Activity and Insights Supported by Network Pharmacology and Molecular Modeling. [PDF]

Molecules
de Souza TA, Alves AF, de Souza RRM, Albuquerque ACF, Brito TAM, Sobral MV, Dos Santos Júnior FM, Agra MF, Scotti L, Abreu LS, Scotti MT, Tavares JF, da Silva MS.   +12 more
europepmc   +1 more source

NAStructuralDB : structural database to facilitate computational studies of molecular modeling and recognition of proteins with special focus on antibody-antigen interactions. [PDF]

MAbs
Chomicz D, Dudzic P, Wrobel S, Gawlowski T, Demharter S, Spreafico R, Minoux H, Phillips A, Krawczyk K.   +8 more
europepmc   +1 more source

Synthesis, Bioactivity and Molecular Modeling Studies on Benzimidazole Derivatives and Its Isosteres as Potent AChE/BChE and GSK3β Inhibitors for Alzheimer's Disease. [PDF]

Chem Biol Drug Des
Sayar G, Parlar S, Tarikogullari AH, Erdoğan MA, Armagan G, Alptuzun V.   +5 more
europepmc   +1 more source

MOFSimBench: evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling. [PDF]

NPJ Comput Mater
Kraß H, Huang J, Moosavi SM.
europepmc   +1 more source

Molecular Origin of Aneotropy and Related Surface Tension Anomalies in Hydrogenated and Fluorinated Alcohol Mixtures: New Experimental Data and Theoretical Molecular Modeling. [PDF]

Langmuir
Duarte J, Machacaz D, Pires T, Eusébio TM, Morgado P, Vega LF, Filipe EJM.   +6 more
europepmc   +1 more source

Machine learning-based QSAR and molecular modeling of phytocompounds in <i>Barleria buxifolia L.</i> as a potential aldose reductase inhibitor. [PDF]

Front Bioinform
Dev RR, Lalu AC, Zarin S, Joseph BB, Raju R, Jayanandan A, Thekkan S.   +6 more
europepmc   +1 more source

Rescuing Verubecestat: An Integrative Molecular Modeling and Simulation Approach for Designing Next-Generation BACE1 Inhibitors. [PDF]

Int J Mol Sci
Dermawan D, Alotaiq N.
europepmc   +1 more source

Environmental toxicant glyphosate induces cardiotoxicity: New insights from network toxicology, integrated machine learning, molecular modeling and multidimensional bioinformatics analysis. [PDF]

Medicine (Baltimore)
Sun M, Wang Y, Tong R, Yan R, Pu J.
europepmc   +1 more source

Molecular Modeling-Based Machine Learning for Accurate Prediction of Gas Diffusivity and Permeability in Metal-Organic Frameworks. [PDF]

ACS Mater Au
Sezgin P, Yüngül FN, Karaca BN, Gulbalkan HC, Keskin S.   +4 more
europepmc   +1 more source