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asapdiscovery / asapdiscovery

Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
https://asapdiscovery.org
MIT License
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docking pose and MD failures in small-scale workflow #1097

Closed JenkeScheen closed 4 months ago

JenkeScheen commented 5 months ago

in 0.4.1, even with good docking score and high confidence, in many cases there is still no pose or MD pose field produced. see e.g. https://asap.postera.ai/molecule-set/6d369d8e-4099-4f1b-b10e-26151e63974f?viewer=c5509bf6-6fd7-47e7-ab85-1a8ecb0640e6

JenkeScheen commented 4 months ago

another example: https://asap.postera.ai/molecule-set/9ef93aea-6f68-4c0d-856b-6cb697b61f5b