openeye chemistry toolkit (OpenEye Scientific Software Inc)
90
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OpenEye Scientific Software Inc
openeye chemistry toolkit
Openeye Chemistry Toolkit, supplied by OpenEye Scientific Software Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/openeye+chemistry+toolkits/openeye+chemistry+toolkit/pm38139062-376-7-7
Average 90 stars, based on 1 article reviews
Openeye Chemistry Toolkit, supplied by OpenEye Scientific Software Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/openeye+chemistry+toolkits/openeye+chemistry+toolkit/pm38139062-376-7-7
Average 90 stars, based on 1 article reviews
openeye chemistry toolkit - by Bioz Stars,
2026-09
90/100 stars
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other:Article Title: Evaluation of different virtual screening strategies on the basis of compound sets with characteristic core distributions and dissimilarity relationships. Article Snippet: In this work, computational compound screening strategies on the basis of twoand three-dimensional (2D and 3D) molecular representations were investigated including similarity searching and support vector machine (SVM) ranking.. Calculations based on topological fingerprints and molecular shape queries and features were compared.. A unique aspect of the analysis setting apart from previous comparisons of 2D and 3D virtual screening approaches has been the design of compound reference, training, and test data sets with controlled incremental increases in intra-set structural diversity and different categories of structural relationships between reference/training and test sets. Article Title: Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representations. Article Snippet: Acknowledgements We thank OpenEye Scientific Software Inc., for providing a free academic license of the Article Title: Sparse Topological Pharmacophore Graphs for Interpretable Scaffold Hopping. Article Snippet: The aim of scaffold hopping (SH) is to find compounds consisting of different scaffolds from those in already known active compounds, giving an opportunity for unexplored regions of chemical space.. We previously demonstrated the usefulness of pharmacophore graphs (PhGs) for this purpose through proof-of-concept virtual screening experiments.. PhGs consist of nodes and edges corresponding to pharmacophoric features (PFs) and their topological distances. Article Title: Exploring Topological Pharmacophore Graphs for Scaffold Hopping. Article Snippet: ion algorithm of molecular structures called “extended reduced graph”.17 Unfortunately, since these methods are required to convert PhGs to fixed length vectors3,13,16,17 or pairwise similarity16, interpretability can be impaired to a certain extent.. PhGs or pharmacophore queries can be prioritized based on the number of compounds supporting the queries.18,19 The elucidation of queries is particularly important for 3D-based pharmacophores due to the conformation uncertainty and molecular alignment issues.20 On the other hand, for PhGs, which are usually treated as 2D pharmacophore fingerprints (fixed length vectors), common bits among a set of active compounds can be extracted to form the bit vector of a virtual query.21 This method, however, may not handle combinations of many PFs with topological distances due to combinatorial explosion.. Combinations of 2-3 PFs as bits in the vector were only reported.21 Page 4 of 37 ACS Paragon Plus Environment Journal of Chemical Information and Modeling 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 5 Recently, Metivier et al. took data-mining approaches to kinase inhibitors to identify important PhGs by counting the frequency of shared PhGs, although they did not focus on scaffold-hopping.22 They discussed hierarchical relationships of PhGs and gave intuitive interpretation of the PhGs. |