Results 11 to 20 of about 2,938,349 (358)
Blood–brain barrier penetration prediction enhanced by uncertainty estimation
Journal of Cheminformatics, 2022 Blood–brain barrier is a pivotal factor to be considered in the process of central nervous system (CNS) drug development, and it is of great significance to rapidly explore the blood–brain barrier permeability (BBBp) of compounds in silico in early drug ...
Xiaochu Tong +11 more
doaj +1 more source
Antioxidants, 2022 Supplementation of glutathione (GSH) levels through varying formulations or precursors has thus far appeared to be a tenable strategy to ameliorate disease-associated oxidative stress.
Abbas Raza +6 more
doaj +1 more source
Virtual chemical reactions for drug design [PDF]
, 2009 Two methods for the fast, fragment-based combinatorial molecule assembly were developed. The software COLIBREE® (Combinatorial Library Breeding) generates candidate structures from scratch, based on stochastic optimization [1].
E Proschak +8 more
core +2 more sources
Journal of Cheminformatics, 2023 Lipophilicity is a fundamental physical property that significantly affects various aspects of drug behavior, including solubility, permeability, metabolism, distribution, protein binding, and toxicity.
Yitian Wang +13 more
doaj +1 more source
Molecules, 2021 Discovery of compound 1 as a Zika virus (ZIKV) inhibitor has prompted us to investigate its 7H-pyrrolo[2,3-d]pyrimidine scaffold, revealing structural features that elicit antiviral activity.
Ruben Soto-Acosta +5 more
doaj +1 more source
Computational structure‐based drug design: Predicting target flexibility [PDF]
, 2018 The role of molecular modeling in drug design has experienced a significant revamp in the last decade. The increase in computational resources and molecular models, along with software developments, is finally introducing a competitive advantage in early
Ding X. +4 more
core +2 more sources
Cancer Cell International, 2019 Background DKK1 has been reported to act as a tumor suppressor in breast cancer. However, the mechanism of DKK1 inhibits breast cancer migration and invasion was still unclear.
Jie Niu +9 more
doaj +1 more source
Enhanced Remdesivir Analogues to Target SARS-CoV-2
Molecules, 2023 We report the short synthesis of novel C-nucleoside Remdesivir analogues, their cytotoxicity and an in vitro evaluation against SARS-CoV-2 (CoV2). The described compounds are nucleoside analogues bearing a nitrogen heterocycle as purine analogues.
Ryuichi Majima +4 more
doaj +1 more source
Extending an alginate drug delivery experiment to teach computational modeling and engineering analysis to 1st year biomedical engineering students [PDF]
, 2019 Engaging biomedical engineering (BME) students in the first year has been an important part of The University of Texas at Austin’s strategy to improve student motivation, retention, and self-efficacy.
Puperi, Daniel
core +1 more source
Nature Communications, 2023 Interest in macrocycles as potential therapeutic agents has increased rapidly. Macrocyclization of bioactive acyclic molecules provides a potential avenue to yield novel chemical scaffolds, which can contribute to the improvement of the biological ...
Yanyan Diao +15 more
doaj +1 more source