さて、cheminformatics.orgにSimilarity Searchに関するreviewや簡単な概説があり、なかなか便利です。またMOLPRINT 2Dも利用できるようです。

人気ブログランキング(クリックして応援してね)
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・ALOGPS 2.1 is the most accurate program to predict lipophilicity and aqueous solubility of molecules
・ASNN calculates highly predictive non-linear neural network models
・BABEL is molecular structure information interchange hub
・PNN produces clearly interpretable analytical non-linear models
・PCLIENT generates more than 3000 descriptors
・E-DRAGON calculates DRAGON molecular indices
・PLS implements original two-step descriptors selection procedure
・UFS produces a reduced data set that contains no redundancy and a minimal amount of multicollinearity
chemical/x-pdb
chemical/x-mdl-molfile
chemical/x-xyz
chemical/x-gaussian
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chemical/x-cdx CambridgeSoft ChemDraw
chemical/x-chemdraw CambridgeSoft ChemDraw
chemical/x-csml MDL Chime
chemical/x-gaussian-cube MDL Chime
chemical/x-gaussian-input MDL Chime
chemical/x-jcamp-dx MDL Chime
CambridgeSoft ChemDraw
chemical/x-mdl-molfile MDL Chime
chemical/x-mdl-rxnfile MDL Chime
chemical/x-mdl-tgf MDL Chime
chemical/x-mopac-input MDL Chime
chemical/x-pdb MDL Chime
chemical/x-spectra CambridgeSoft ChemDraw
chemical/x-xyz