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Performance of the Eight Models for the Training Set and Test Set Using Different Combinations of Molecular Descriptors

Journal: Journal of Chemical Information and Modeling

Article Title: Exploration of SARS-CoV-2 3CL pro Inhibitors by Virtual Screening Methods, FRET Detection, and CPE Assay

doi: 10.1021/acs.jcim.1c01089

Figure Lengend Snippet: Performance of the Eight Models for the Training Set and Test Set Using Different Combinations of Molecular Descriptors

Article Snippet: In the present study, the SciTegic extended connection fingerprint ECFP was used, and to ensure that the molecular fragment size described by the molecular fingerprint was kept in the appropriate range, we used the molecular fingerprint with a diameter of 4 or 6, that is, ECFP_4 and ECFP_6, which were calculated in DS 2018 software.

Techniques:

Performance of the Five Models for the External Test Set Using Different Combinations of Molecular Descriptors

Journal: Journal of Chemical Information and Modeling

Article Title: Exploration of SARS-CoV-2 3CL pro Inhibitors by Virtual Screening Methods, FRET Detection, and CPE Assay

doi: 10.1021/acs.jcim.1c01089

Figure Lengend Snippet: Performance of the Five Models for the External Test Set Using Different Combinations of Molecular Descriptors

Article Snippet: In the present study, the SciTegic extended connection fingerprint ECFP was used, and to ensure that the molecular fragment size described by the molecular fingerprint was kept in the appropriate range, we used the molecular fingerprint with a diameter of 4 or 6, that is, ECFP_4 and ECFP_6, which were calculated in DS 2018 software.

Techniques: