| Re: what parameters shall be used to create t-SNE or PCA visualization in Data Warrior [message #1575 is a reply to message #1524] |
Sat, 02 April 2022 17:28  |
thomas
Messages: 684
Registered: June 2014
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Senior Member |
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Hi Mike,
t-SNE or PCA are usually done with lots of parameters, which is either one chemical descriptor (if it is a vector) or many numerical criteria. For instance, these could be inhibition values on many targets. Among the descriptors the SkelSpheres should be the best option, because is represents chemical structure similarity better the the simpler and faster binary descriptors. Descriptors can be added to a file with 'Chemistry->From Chemical Structure->Calculate Descriptor->...
Thomas
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