Annals of Chemical Science Research Fine-Tuning ChemBERTa-2 for Aqueous Solubility Prediction Andrew SID Lang1*, Wei Khiong Chong2 and Jan HR Wörner1 1Department Computing & Mathematics, Oral Roberts University, USA 1Advent Polytech Co., Ltd., Taipao City, Taiwan *Corresponding author:Andrew Lang, Department Tulsa, OK, 74171, Submission: May 08, 2023;Published: 19, 2023 DOI: 10.31031/ACSR.2023....

Water solubility values for 27 nitro compounds with experimentally measured values were computed using the conductor-like screening model for real solvent (COSMO-RS) based on the density functional theory and COSMO technique. We have found that the accuracy of the COSMO-RS approach for prediction of water solubility of liquid nitro compounds is impressively high (the errors are lower than 0.1 L...

The object of this work is solubility correlation and prediction of CO2 and H2S in various aqueous alkanolamines using the electrolyte cubic square-well equation of state (eCSW EoS) (Haghtalab, A.,Mazloumi, S. H., (2010), Electrolyte Cubic Square-Well Equation of State for Computation of the Solubility CO2 and H2S in Aqueous MDEA Solutions,  Ind. Eng. Chem. Res.,49,6221-623). The eEoS systemati...

Hydrotropy refers to increasing the water solubility of otherwise poorly soluble compound by the presence of small organic molecules. While it can certainly increase the apparent solubility of a lipophilic drug, the effect of hydrotropy on the drugs' permeation through the intestinal membrane has not been studied. The purpose of this work was to investigate the solubility-permeability interplay...

Suboptimal physical properties have been identified as a particular shortcoming of compounds in contemporary drug discovery, contributing to high attrition levels. An analysis of the relationship between hydrophobicity (calculated and measured) and approximately 100k measured kinetic solubility values has been undertaken. In line with the General Solubility Equation, estimates of hydrophobicity...

Motivation Protein solubility is an important property in industrial and therapeutic applications. Prediction is a challenge, despite a growing understanding of the relevant physicochemical properties. Results Protein-Sol is a web server for predicting protein solubility. Using available data for Escherichia coli protein solubility in a cell-free expression system, 35 sequence-based propertie...

Experimental and computational approaches to estimate solubility and permeability in discovery and development settings are described. In the discovery setting 'the rule of 5' predicts that poor absorption or permeation is more likely when there are more than 5 H-bond donors, 10 H-bond acceptors, the molecular weight (MWT) is greater than 500 and the calculated Log P (CLogP) is greater than 5 (...

Aqueous solubility is recognized as a critical parameter in both the early- and late-stage drug discovery. Therefore, in silico modeling of solubility has attracted extensive interests in recent years. Most previous studies have been limited in using relatively small data sets with limited diversity, which in turn limits the predictability of derived models. In this work, we present a support v...

In this article we present a new and more accurate model for the prediction of the solubility of proteins overexpressed in the bacterium Escherichia coli. The model uses the statistical technique of logistic regression. To build this model, 32 parameters that could potentially correlate well with solubility were used. In addition, the protein database was expanded compared to those used previou...

A model developed to predict aqueous solubility at different temperatures has been proposed based on quantitative structure-property relationships (QSPR) methodology. The prediction consists of two steps. The first one predicts the value of k parameter in the linear equation lgSw=kT+c, where Sw is the value of solubility and T is the value of temperature. The second step uses Random Forest tech...