Results 21 to 30 of about 2,124,766 (394)
Improved Prediction of Aqueous Solubility of Novel Compounds by Going Deeper With Deep Learning
Frontiers in Oncology, 2020 Aqueous solubility is an important physicochemical property of compounds in anti-cancer drug discovery. Artificial intelligence solubility prediction tools have scored impressive performances by employing regression, machine learning, and deep learning ...
Qiuji Cui +6 more
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Prediction of aqueous solubility from SCRATCH [PDF]
International Journal of Pharmaceutics, 2010 This study proposes the SCRATCH model for the aqueous solubility estimation of a compound directly from its structure. The algorithm utilizes predicted melting points and predicted aqueous activity coefficients. It uses two additive, constitutive molecular descriptors (enthalpy of melting and aqueous activity coefficient) and two non-additive molecular
Parijat, Jain, Samuel H, Yalkowsky
openaire +2 more sources
Future Journal of Pharmaceutical Sciences, 2020 Background High lipophilicity and poor aqueous solubility are the endemic problems of new drug molecules. Sixty to seventy percent of these drugs are unable to solubilize completely in aqueous media, or have very low permeability. This hampers their oral
Pragya Baghel +4 more
doaj +1 more source
Journal of Chemometrics, 2020 We present a collection of publicly available intrinsic aqueous solubility data of 829 drug‐like compounds. Four different machine learning algorithms (random forests [RF], LightGBM, partial least squares, and least absolute shrinkage and selection ...
M. Lovrić +6 more
semanticscholar +1 more source
TopP–S: Persistent homology‐based multi‐task deep neural networks for simultaneous predictions of partition coefficient and aqueous solubility [PDF]
Journal of Computational Chemistry, 2017 Aqueous solubility and partition coefficient are important physical properties of small molecules. Accurate theoretical prediction of aqueous solubility and partition coefficient plays an important role in drug design and discovery.
Kedi Wu +3 more
semanticscholar +1 more source
Formulation and characterization of an apigenin-phospholipid phytosome (APLC) for improved solubility, in vivo bioavailability, and antioxidant potential [PDF]
, 2016 The apigenin-phospholipid phytosome (APLC) was developed to improve the aqueous solubility, dissolution, in vivo bioavailability, and antioxidant activity of apigenin.
Anand, Sridhar +5 more
core +2 more sources
Design and in Vitro Evaluation of a New Nano-Microparticulate System for Enhanced Aqueous-Phase Solubility of Curcumin [PDF]
, 2013 Curcumin, a yellow polyphenol derived from the turmeric Curcuma longa, has been associated with a diverse therapeutic potential including anti-inflammatory, antioxidant, antiviral, and anticancer properties.
El-Sherbiny, Ibrahim M. +3 more
core +2 more sources
Self-assembly of Tween 80 micelles as nanocargos for oregano and trans-cinnamaldehyde plant-derived compounds [PDF]
, 2020 The self-assembly of Tween 80 (T80) micelles loaded with plant-based oregano essential oil (OR) and trans-cinnamaldehyde (TCA) was studied. The effect of different factors, including the surfactant to oil ratio, the presence of sodium chloride, thermal ...
Claeys, Myriam +4 more
core +1 more source
Inclusion complexes of pesticides in aqueous solutions of methylated-β-cyclodextrin [PDF]
Hemijska Industrija, 2013 Disadvantage of some organic pesticides is their low water solubility. Among other substances, cyclodextrins and modified cyclodextrins were considered as agents for improving pesticides water solubility.
Petrović Goran M. +5 more
doaj +1 more source
Scientific Data, 2019 Water is a ubiquitous solvent in chemistry and life. It is therefore no surprise that the aqueous solubility of compounds has a key role in various domains, including but not limited to drug discovery, paint, coating, and battery materials design ...
Murat Cihan Sorkun +2 more
semanticscholar +1 more source