Journal ArticleDOI
A general linear free energy relationship for predicting partition coefficients of neutral organic compounds.
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TLDR
A theoretical derivation approach is used to develop a model for predicting the partition coefficients of solutes between water and an organic solvent that may be similar to n-octanol or quite different from it and can provide useful guidance for improving some properties of organic compounds.About:
This article is published in Chemosphere.The article was published on 2020-01-11. It has received 28 citations till now. The article focuses on the topics: Free-energy relationship.read more
Citations
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Key difference between transition state stabilization and ground state destabilization: increasing atomic charge densities before or during enzyme–substrate binding
TL;DR: In this paper , the authors explored the catalysis of various types of enzyme-substrate noncovalent interactions and found that catalysis by TS stabilization and the GS destabilization share common features by reducing the free energy barriers (ΔG) of reactions, but are different in attaining the required ΔG reduction.
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ClassicalGSG: Prediction of log P using classical molecular force fields and geometric scattering for graphs
TL;DR: This work examines methods for predicting the partition coefficient (logP) for a dataset of small molecules using atomic attributes such as radius and partial charge, which are typically used as force field parameters in classical molecular dynamics simulations using a recently developed method called Geometric Scattering for Graphs (GSG).
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Performance assessment and multiobjective optimization of a biomass waste-fired gasification combined cycle for emission reduction.
Tao Hai,Abdullah H. Alshahri,Amin Salih Mohammed,Aman Sharma,Hamad Almujibah,Mir Salim Ullah +5 more
TL;DR: In this article , the design and analysis of a CCPP based on the use of syngas produced from biomass is discussed and the effect of design variables on performance components such as power generation, exergy efficiency and total cost rate of the system is investigated.
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Predicting partition coefficients for the SAMPL7 physical property challenge using the ClassicalGSG method
Nazanin Donyapour,Alex Dickson +1 more
TL;DR: This paper used Geometric Scattering for Graphs (GSG) to transform atomic attributes to molecular features and used them as inputs to neural networks that are trained using a "master" dataset comprised of over 41,000 unique values.
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Factors determining the enzyme catalytic power caused by noncovalent interactions: Charge alterations in enzyme active sites
TL;DR: In this paper , the authors explored how enzyme-substrate noncovalent interactions affect the free energy barriers (ΔG) of reactions by using a theoretical derivation approach.
References
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Journal ArticleDOI
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
TL;DR: Experimental and computational approaches to estimate solubility and permeability in discovery and development settings are described in this article, where the rule of 5 is used to predict poor absorption or permeability when there are more than 5 H-bond donors, 10 Hbond acceptors, and the calculated Log P (CLogP) is greater than 5 (or MlogP > 415).
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A survey of Hammett substituent constants and resonance and field parameters
Corwin Hansch,A. Leo,R. W. Taft +2 more
TL;DR: The Hammett equation has been widely used for the study and interpretation of organic reactions and their mechanisms as mentioned in this paper, and it is astonishing that u constants, obtained simply from the ionization of organic acids in solution, can frequently predict successfully equilibrium and rate constants for a variety of families of reactions in solution.
Journal ArticleDOI
Lead- and drug-like compounds: the rule-of-five revolution.
TL;DR: This topic is explored in terms ofDrug-like physicochemical features, drug-like structural features, a comparison of drug- like and non-drug-like in drug discovery and a discussion of how drug-Like features relate to clinical success.
Journal ArticleDOI
Hydrogen bonding. 32. An analysis of water-octanol and water-alkane partitioning and the Δlog p parameter of seiler
TL;DR: A general linear solvation energy equation has been used to analyze published partition coefficients in the systems water-octanol, water-hexadecane), water-alkane, and water-cyclohexane and shows that solute hydrogen-bond basicity, dipolarity/polarizability and size are significant factors that influence the delta log P parameter.
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Computation of Octanol−Water Partition Coefficients by Guiding an Additive Model with Knowledge
TL;DR: Compared to conventional additive methods, XLOGP3 does not rely on an extensive classification of fragments and correction factors in order to improve accuracy and is also able to utilize the ever-increasing experimentally measured logP data more effectively.
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Aqueous solubility and n-octanol/water partition coefficient correlations
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