Abstract: Recent years have seen a rapid growth of machine learning in cheminformatics problems. In order to tackle the problem of insufficient training data in reality, more and more researchers pay ...
LC-MS and GC-MS datasets can be challenging to process and extract meaningful information from. However, when correctly executed, these techniques can be unmatched for detecting unknown components or ...
Key Laboratory of Synthetic and Biological Colloids, Ministry of Education’s International Joint Research Laboratory for Nano Energy Composites, School of Chemical and Material Engineering, Jiangnan ...
In cheminformatics, where machine learning is transforming our understanding of how molecular properties are predicted and explained, a critical challenge has long remained: making these powerful but ...
RESEARCH TRIANGLE PARK, N.C.--(BUSINESS WIRE)--Simulations Plus, Inc. (Nasdaq: SLP) (“Simulations Plus”), a leading provider of cheminformatics, biosimulation, simulation-enabled performance and ...
Soon to be the official tool for managing Python installations on Windows, the new Python Installation Manager picks up where the ‘py’ launcher left off. Python is a first-class citizen on Microsoft ...
ABSTRACT: Protein kinase inhibitors (PKIs) are widely used in the treatment of various human cancers. Still, their applications are limited by drug resistance (both intrinsic and acquired) and adverse ...
Revolutionizing fragrance design using deep neural networks (DNNs) scent profiles from chemical data
Scientific research explores the potential of DNNs in transforming fragrance design. By analyzing the sensing data of 180 essential oils, the DNN was trained using the odor descriptor data from 94 ...
Virtual library cleaning: Removing Boc-, Fmoc-, and tbutyl ester- protecting groups from molecule libraries. The Python script deprotect.py prepares molecular libraries of SMILES strings for virtual ...
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