Add to ORKGThe concept of molecular similarity is developed and a novel similarity index based on the cosine of the angle of total II-electron energy is proposed to interrelate structural variations to operant properties of molecules isoconjugate with alternant hydrocarbons
The angle theta of total pi-electron energy of an alternant hydrocarbon is defined via: E-pi = 2root...
The cosine similarity is the most widely used approach to match near-identical tandem mass (MS/MS) s...
Computed measures of molecular similarity play an important role in many aspects of chemoinformatics...
A method, elaborated earlier by one of the present authors, for measuring the structural resemblance...
2698-2701A method, elaborated earlier by one of the present authors, for measuring the structural r...
A similarity transference procedure for the calculation of molecular parameters is proposed. The the...
In this study the idea of the topological similarity index has been generalized so that its applicab...
1-4Three measures of the similarity of the spectra of molecular graphs are considered. Two of them a...
The similarity transference procedure is extended to the calculations of the geometries and vibratio...
In this study, the ethanol molecule was superimposed on a set of molecules (ethane, ethantiol, ethil...
Within the framework of the Huckel molecular orbital theory, the topological factors affecting the a...
In this study, the ethanol molecule was superimposed on a set of molecules (ethane, ethantiol, ethil...
Measuring similarity between molecules is a fundamental problem in cheminformatics. Given that simil...
Chemical similarity between molecules, is a key concept in drug design and drug discovery. The advan...
Similarity of mass spectra of double-bond positional isomers of tetradecen-1-ols and their acetates ...
The angle theta of total pi-electron energy of an alternant hydrocarbon is defined via: E-pi = 2root...
The cosine similarity is the most widely used approach to match near-identical tandem mass (MS/MS) s...
Computed measures of molecular similarity play an important role in many aspects of chemoinformatics...
A method, elaborated earlier by one of the present authors, for measuring the structural resemblance...
2698-2701A method, elaborated earlier by one of the present authors, for measuring the structural r...
A similarity transference procedure for the calculation of molecular parameters is proposed. The the...
In this study the idea of the topological similarity index has been generalized so that its applicab...
1-4Three measures of the similarity of the spectra of molecular graphs are considered. Two of them a...
The similarity transference procedure is extended to the calculations of the geometries and vibratio...
In this study, the ethanol molecule was superimposed on a set of molecules (ethane, ethantiol, ethil...
Within the framework of the Huckel molecular orbital theory, the topological factors affecting the a...
In this study, the ethanol molecule was superimposed on a set of molecules (ethane, ethantiol, ethil...
Measuring similarity between molecules is a fundamental problem in cheminformatics. Given that simil...
Chemical similarity between molecules, is a key concept in drug design and drug discovery. The advan...
Similarity of mass spectra of double-bond positional isomers of tetradecen-1-ols and their acetates ...
The angle theta of total pi-electron energy of an alternant hydrocarbon is defined via: E-pi = 2root...
The cosine similarity is the most widely used approach to match near-identical tandem mass (MS/MS) s...
Computed measures of molecular similarity play an important role in many aspects of chemoinformatics...