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Predicted binding affinity does NOT match between The PSICHIC webserver and Colab(locally deployed version)

Open mhaiyue opened this issue 10 months ago • 0 comments

hi,

I found that predicted binding affinity does NOT match between The PSICHIC webserver and Colab(locally deployed version). However results from running Colab matches results of locally deployed model.

for example the following input(taken from selectivity/ar_selectivity_demo_data.csv), predicted binding affinity from Colab: 6.637058 predicted binding affinity from The PSICHIC webserver: 8.360055

That's atleast 20% difference! Is The PSICHIC webserver using updated models?

-----example input: Protein,Ligand MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS,Oc1ccc(cc1)CCNc1nc(N)n2c(n1)nc(n2)c1ccco1

mhaiyue avatar Jun 06 '25 09:06 mhaiyue