Add to ORKGThere is an increasing need to expand the structural diversity of the molecules investigated in lead-discovery programs. One way in which this can be achieved is by acquiring external datasets that will enhance an existing database. This paper describes a rapid procedure for the selection of external datasets using a measure of structural diversity that is calculated from sums of pairwise intermolecular structural similarities
This paper reviews the use of similarity searching in chemical databases. It begins by introducing t...
Computed measures of molecular similarity play an important role in many aspects of chemoinformatics...
ZINC is a freely available chemical database which contains 27 million compounds including Drug-like...
There is an increasing need to expand the structural diversity of the molecules investigated in lead...
This paper commences with a brief introduction to modern techniques for the computational analysis o...
This paper reports a comparison of calculated molecular properties and of 2D fragment bit-strings wh...
This paper reviews the techniques available for quantifying the effectiveness of methods for molecul...
This publication describes processes for the selection of chemical compounds for the building of a h...
Thesis (M.S.)--University of Kansas, Electrical Engineering and Computer Science, 2007.Despite great...
MoStBioDat is a uniform data storage and extraction system with an extensive array of tools for stru...
Many papers in recent years have reported the molecular diversity of marine- derived bioactive natur...
The assembly of large compound libraries for the purpose of screening against various receptor targe...
Current algorithms for the selection of a set of n dissimilar molecules from a dataset of N molecule...
Many different measures of structural similarity have been suggested for matching chemical structure...
La compétition entre les grands groupes pharmaceutiques dans la recherche de nouvelles substances ac...
This paper reviews the use of similarity searching in chemical databases. It begins by introducing t...
Computed measures of molecular similarity play an important role in many aspects of chemoinformatics...
ZINC is a freely available chemical database which contains 27 million compounds including Drug-like...
There is an increasing need to expand the structural diversity of the molecules investigated in lead...
This paper commences with a brief introduction to modern techniques for the computational analysis o...
This paper reports a comparison of calculated molecular properties and of 2D fragment bit-strings wh...
This paper reviews the techniques available for quantifying the effectiveness of methods for molecul...
This publication describes processes for the selection of chemical compounds for the building of a h...
Thesis (M.S.)--University of Kansas, Electrical Engineering and Computer Science, 2007.Despite great...
MoStBioDat is a uniform data storage and extraction system with an extensive array of tools for stru...
Many papers in recent years have reported the molecular diversity of marine- derived bioactive natur...
The assembly of large compound libraries for the purpose of screening against various receptor targe...
Current algorithms for the selection of a set of n dissimilar molecules from a dataset of N molecule...
Many different measures of structural similarity have been suggested for matching chemical structure...
La compétition entre les grands groupes pharmaceutiques dans la recherche de nouvelles substances ac...
This paper reviews the use of similarity searching in chemical databases. It begins by introducing t...
Computed measures of molecular similarity play an important role in many aspects of chemoinformatics...
ZINC is a freely available chemical database which contains 27 million compounds including Drug-like...