Add to ORKGA completely new approach is under development for estimating properties of chemical compounds from their molecular structure. The approach is based on viewing each compound as a hybrid of several different molecular structures. The molecular structures are generated and manipulated by symbolic computation methods. The properties to be estimated include not only physical and thermodynamic properties, but also chemical properties of compounds which, currently, can not be predicted by any method
In the past few years, a novel approach in cheminformatics for the Quantitative Structure-Property R...
An organic molecule can be represented by a graph, which can be converted to several matrices by usi...
New method for the constructing the quantitative structure-property relationships of organic compoun...
Physical and chemical properties of pure compounds and mixtures are essential for the analysis and d...
ABSTRACTbstract - This work presents a new predictive method for the estimation of properties of p...
Objectives. This article aims to describe, elaborate, and test a general algorithmic method for cons...
Development of an ‘expert system’ for elucidation of structures of acyclic organic compounds is desc...
Computer Chemistry is of quickly increasing importance, in particular since the flood of data is rap...
New method for establishing the quantitative structure-property relationships of organic compounds r...
Systematic methods for the prediction of thermodynamic and physical properties from the molecular st...
The determination of molecular structure is one of the principal aims in many areas of chemistry bec...
This paper presents an analysis of molecular structure based methods for estimation of properties fr...
The knowledge of physical and chemical properties of a compound is required for understanding and mo...
There is a wide variety of electronic structure calculation cooperating with symbolic computation. T...
In this paper, we report on the potential of a recently developed neural network for structures appl...
In the past few years, a novel approach in cheminformatics for the Quantitative Structure-Property R...
An organic molecule can be represented by a graph, which can be converted to several matrices by usi...
New method for the constructing the quantitative structure-property relationships of organic compoun...
Physical and chemical properties of pure compounds and mixtures are essential for the analysis and d...
ABSTRACTbstract - This work presents a new predictive method for the estimation of properties of p...
Objectives. This article aims to describe, elaborate, and test a general algorithmic method for cons...
Development of an ‘expert system’ for elucidation of structures of acyclic organic compounds is desc...
Computer Chemistry is of quickly increasing importance, in particular since the flood of data is rap...
New method for establishing the quantitative structure-property relationships of organic compounds r...
Systematic methods for the prediction of thermodynamic and physical properties from the molecular st...
The determination of molecular structure is one of the principal aims in many areas of chemistry bec...
This paper presents an analysis of molecular structure based methods for estimation of properties fr...
The knowledge of physical and chemical properties of a compound is required for understanding and mo...
There is a wide variety of electronic structure calculation cooperating with symbolic computation. T...
In this paper, we report on the potential of a recently developed neural network for structures appl...
In the past few years, a novel approach in cheminformatics for the Quantitative Structure-Property R...
An organic molecule can be represented by a graph, which can be converted to several matrices by usi...
New method for the constructing the quantitative structure-property relationships of organic compoun...