NPClassifier: a deep neural network-based structural classification tool for natural products

HW Kim, M Wang, CA Leber, LF Nothias… - … of Natural Products, 2021 - ACS Publications
… a deep neural network-based NP classification tool called “NPClassifier”, which is freely
available at https://npclassifier.ucsd.… NPClassifier was developed using supervised feed-forward …

Prioritised identification of structural classes of natural products from higher plants in the expedition of antimalarial drug discovery

P Moyo, L Invernizzi, SM Mianda, W Rudolph… - Natural Products and …, 2023 - Springer
classification was carried out primarily using the online deep neural network-based structural
classification ontology tool … out using the online tool NPClassifier, and secondarily using …

NPClassifier: A deep neural network-based structural classification tool for natural products

M Wang, C Leber, LF Nothias, R Reher, KB Kang… - 2020 - chemrxiv.org
… Thus, a holistic and automatic NP classification framework could have considerable value to
… introduce NPClassifier, the first deep-learning tool for the automated structural classification

67 million natural product-like compound database generated via molecular language processing

DWP Tay, NZX Yeo, K Adaikkappan, YH Lim, SJ Ang - Scientific Data, 2023 - nature.com
… the trained model and known natural product SMILES from the COCONUT database (Fig.
2c). NPClassifier 43 is a deep learning tool that considers structural features (counted Morgan …

Roles of artificial intelligence and machine learning approach in natural products-based drug discovery

A Pant, GK Jena, SM Ezzat, R Chikhale… - … Tools and Databases in …, 2023 - Elsevier
… a deep NN-based NP classification system, “NP classifier,” … features, and structural details.
The author anticipated that … The author has generated a deep neural network incorporated …

Data considerations for predictive modeling applied to the discovery of bioactive natural products

HT Xue, M Stanley-Baker, AWK Kong, HL Li… - Drug discovery today, 2022 - Elsevier
… serve as input to recurrent neural network (RNN) and convolutional neural network (CNN) …
NPClassifier provides a deeper annotation of NPs beyond their structural information (eg, the …

The Natural Products Atlas 2.0: a database of microbially-derived natural products

JA van Santen, EF Poynton, D Iskakova… - Nucleic acids …, 2022 - academic.oup.com
… small molecule structures, NP Classifier (5) and ClassyFire (17). NP Classifier employs a
biosynthetic ontology that is specific to natural products and is based on classifications that are …

IMN4NPD: An Integrated Molecular Networking Workflow for Natural Product Dereplication

Y Sheng, J Wang, S Liu, Y Jiang - Analytical Chemistry, 2024 - ACS Publications
… the NPClassifier using SIRIUS, a deep neural network-based tool for NP classification. …
from GNPS library matching and in-silico structure prediction), IMN4NPD employs a deep neural

Spec2Class: Accurate Prediction of Plant Secondary Metabolite Class using Deep Learning

V Poltorak, N Shachaf, A Aharoni, D Zeevi - bioRxiv, 2024 - biorxiv.org
… ’s chemical class association rather than full structure resolution. Albeit not as … NPClassifier
was chosen for the task of spectra labeling due to its higher specificity for natural product

Graph neural networks as a potential tool in improving virtual screening programs

LA Alves, NCS Ferreira, V Maricato, AVP Alberto… - Frontiers in …, 2022 - frontiersin.org
… This review focus on a subtype of deep learning algorithm named graph neural network (…
NPClassifier developed by Kim et al., for example, can aid in the recognition of the structural