Results 91 to 100 of about 551,409 (217)

QSARtuna: An Automated QSAR Modeling Platform for Molecular Property Prediction in Drug Design

Machine-learning (ML) and deep-learning (DL) approaches to predict the molecular properties of small molecules are increasingly deployed within the design-make-test-analyze (DMTA) drug design cycle to predict molecular properties of interest.
Voronov, Alexey,, Kabeshov, Mikhail,, Engkvist, Ola,, Voronov, Alexey, Mervin, Lewis H.,, Mervin, Lewis, Kabeshov, Mikhail   +6 more
core   +1 more source

Docking, molecular dynamics and quantitative structure-activity relationship studies for HEPTs and DABOs as HIV-1 reverse transcriptase inhibitors

, 2012
As a key component in combination therapy for acquired immunodeficiency syndrome (AIDS), non-nucleoside reverse transcriptase inhibitors (NNRTIs) have been proven to be an essential way in stopping HIV-1 replication.
Zhang, Shuwei, Mao, Yating, Ai, Chunzhi, Li, Yan, Hao, Ming   +4 more
core   +1 more source

P688: VIRTUAL SCREENING PROTOCOL TO IDENTIFY TYROSINE KINASE INHIBITORS WITH A POTENTIAL TO INTERACT WITH P-GLYCOPROTEIN AND TO ACT AS MDR CHEMOSENSITIZERS: A VALIDATION STUDY

HemaSphere, 2022
E. Beleva, I. Tsakovska, P. Alov, T. Pencheva, I. Lessigiarska, I. Pajeva   +5 more
doaj   +1 more source

Impact of Donor-Acceptor Positions to Tune Efficient Dye-Sensitized Solar Cells: DFT/TD-DFT Study

East European Journal of Physics
The anthracene molecule was adopted as a π-conjugation bridge for the D–π–A system with a nitro group CH3 and a nitro group NO2 acting as donor and acceptor groups.
F. Bahrani, S. Resan, R. Hameed, M. Al-Anber   +3 more
doaj   +1 more source

Recent Trends and Applications of Molecular Modeling in GPCR–Ligand Recognition and Structure-Based Drug Design

, 2018
G protein-coupled receptors represent the largest family of human membrane proteins and are modulated by a variety of drugs and endogenous ligands. Molecular modeling techniques, especially enhanced sampling methods, have provided significant insight ...
Yechun Xu, Xiaojing Yuan
core   +1 more source

Language Models in Molecular Discovery

Under ...
Janakarajan, Nikita, Erdmann, Tim, Swaminathan, Sarath, Laino, Teodoro, Born, Jannis   +4 more
openaire   +2 more sources

Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis

Modeling proton-induced damage in biological systems, in particular in DNA building blocks, is of major concern in studies on cancer proton therapy. This is indeed an extremely complex process and analysis of the mechanism at the molecular level is of ...
Du Penhoat, M. A. Herve, Lopez-Tarifa, P., Ghose, K. K., Gaigeot, M. P., Vuilleumier, R., Bacchus-Montabonel, M. C., Jeanvoine, Y., Politis, M. F.   +7 more
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Protracted molecular dynamics and secondary structure introspection to identify dual-target inhibitors of Nipah virus exerting approved small molecules repurposing

Scientific Reports
Nipah virus (NiV), with its significantly higher mortality rate compared to COVID-19, presents a looming threat as a potential next pandemic, particularly if constant mutations of NiV increase its transmissibility and transmission.
Siyun Yang, Supratik Kar
doaj   +1 more source

Molecular modeling, simulation and machine learning studies of polymer nanocomposite structures and morphologies

Jayaraman, ArthiPolymer nanocomposites (PNCs) comprised of nanoscale fillers embedded in a polymer matrix exhibit enhanced mechanical properties, electrical conductivity, improved optical, and/or thermal properties as compared to the neat matrix polymer.
Lu, Shizhao
core   +1 more source

Cell-free expression and molecular modeling of the γ-secretase complex and G-protein-coupled receptors

, 2013
Alzheimer’s disease (AD), which was first reported more than a century ago by Alhzeimer, is one of the commonest forms of dementia which affects >30 million people globally (>8 million in Europe).
Ghoshdastider, Umesh
core