Skip to main content

Some NLM-NCBI services and products are experiencing heavy traffic, which may affect performance and availability. We apologize for the inconvenience and appreciate your patience. For assistance, please contact our Help Desk at info@ncbi.nlm.nih.gov.

. Author manuscript; available in PMC: 2024 Jul 25.
Published in final edited form as: J Chem Inf Model. 2023 Sep 12;63(18):5803–5822. doi: 10.1021/acs.jcim.3c01031

Figure 3.

Figure 3.

Schematic showing D3N procedure for accepting new fragments. For every molecule at each layer of growth, multiple descriptors are calculated. If all descriptors fall within the user-defined ranges, the partially-grown molecule is accepted and sent to the next layer of growth. If one or more descriptors are outside the target range, a soft-cutoff (Metropolis-like) scheme is applied in which there is a finite probability that the molecule could be sent to the next layer.

HHS Vulnerability Disclosure