Download CzeekS Manual

CzeekS Manual
TABLE OF CONTENTS
1. Introduction ..................................................................................................................................... 1
2. Installation and Settings ................................................................................................................. 2
2-1. Extracting Archive Files and Placement of License File .................................................................................. 2
2-2. Setting Environmental Variables ................................................................................................................... 2
2-3. OpenBabel Settings ..................................................................................................................................... 3
3. Compound Screening and Target Prediction ............................................................................... 3
3-1. CGBVS Model ............................................................................................................................................ 3
3-2. Compound Screening (from descriptor calculation to scoring) ......................................................................... 5
3-3. Target Prediction ......................................................................................................................................... 8
3-4. Calculation of Structure Similarity (Tanimoto Coefficient) .............................................................................. 9
4. Creation of CGBVS Model and Addition of User Data ............................................................ 10
4-1. Data and Format Required for Model Creation ............................................................................................. 10
4-2. Creation of Model File (DB File) ................................................................................................................ 11
4-3. Addition of Data ........................................................................................................................................ 12
4-4. Machine Learning...................................................................................................................................... 12
4-5. Others ...................................................................................................................................................... 12
5. cgbvs Command Reference .......................................................................................................... 14
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