Synergistic computational modeling approaches as team players in the game of solubility predictions
M Kuentz, CAS Bergström - Journal of pharmaceutical sciences, 2021 - Elsevier
Several approaches to predict and model drug solubility have been used in the drug
discovery and development processes during the last decades. Each of these approaches …
discovery and development processes during the last decades. Each of these approaches …
[HTML][HTML] Molecular simulation as a computational pharmaceutics tool to predict drug solubility, solubilization processes and partitioning
In this review we will discuss how computational methods, and in particular classical
molecular dynamics simulations, can be used to calculate solubility of pharmaceutically …
molecular dynamics simulations, can be used to calculate solubility of pharmaceutically …
[HTML][HTML] Computational prediction of drug solubility in water-based systems: Qualitative and quantitative approaches used in the current drug discovery and …
CAS Bergström, P Larsson - International journal of pharmaceutics, 2018 - Elsevier
In this review we will discuss recent advances in computational prediction of solubility in
water-based solvents. Our focus is set on recent advances in predictions of biorelevant …
water-based solvents. Our focus is set on recent advances in predictions of biorelevant …
In silico prediction of aqueous solubility: a multimodel protocol based on chemical similarity
F Chevillard, D Lagorce, C Reynès… - Molecular …, 2012 - ACS Publications
Aqueous solubility is one of the most important ADMET properties to assess and to optimize
during the drug discovery process. At present, accurate prediction of solubility remains very …
during the drug discovery process. At present, accurate prediction of solubility remains very …
Recent advances on aqueous solubility prediction
Aqueous solubility is one of the major physiochemical properties to be optimized in drug
discovery. It is related to absorption and distribution in the ADME-Tox (Absorption …
discovery. It is related to absorption and distribution in the ADME-Tox (Absorption …
[图书][B] Handbook of solubility data for pharmaceuticals
A Jouyban - 2009 - taylorfrancis.com
Aqueous solubility is one of the major challenges in the early stages of drug discovery. One
of the most common and effective methods for enhancing solubility is the addition of an …
of the most common and effective methods for enhancing solubility is the addition of an …
Findings of the second challenge to predict aqueous solubility
Ten years ago, we issued an open prediction challenge to the cheminformatics community:
would participants be able to predict the equilibrium intrinsic solubilities of 32 druglike …
would participants be able to predict the equilibrium intrinsic solubilities of 32 druglike …
[HTML][HTML] Challenges in the use of atomistic simulations to predict solubilities of drug-like molecules
Background: Solubility is a physical property of high importance to the pharmaceutical
industry, the prediction of which for potential drugs has so far been a hard task. We …
industry, the prediction of which for potential drugs has so far been a hard task. We …
Computational approaches to determine drug solubility
Water solubility is an important molecular property for successful drug development as it is a
key factor governing drug access to biological membranes. There have been a number of …
key factor governing drug access to biological membranes. There have been a number of …
Intrinsic aqueous solubility: mechanistically transparent data-driven modeling of drug substances
Intrinsic aqueous solubility is a foundational property for understanding the chemical,
technological, pharmaceutical, and environmental behavior of drug substances. Despite …
technological, pharmaceutical, and environmental behavior of drug substances. Despite …