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The application of DFP is also illustrated for large molecular libraries using PubChem fingerprints, with a total of 881-bits.
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These collections are often compiled from larger, more diverse libraries using either molecular docking (structure-based approach) or ligand fingerprint similarity (ligand-based approach).
IPS-02001 (6,7-Dichloro-2,3,5,8-tetrahydroxy-1,4-naphthoquinone) was screened from different compound libraries (InterBioScreen, Commercial libraries) using an in silico structure-based molecular docking simulation method and a protein chip-based protein-protein interaction assay system.
Screening of a BAC library using molecular markers is an indispensable procedure for integration of both physical and genetic maps of a genome.
Since molecular diversity depends on molecular representation, comprehensive chemoinformatic analysis of the diversity of libraries uses multiple criteria.
Here, we computationally screened non-peptidic small molecular inhibitors of caspase-3 from our chemical library using a reliable pharmacophore derived from the specific binding mode of NLD.
Browse the library using the "Search" screen.
We recently reported a high-throughput screen (HTS) performed through the Molecular Libraries Probe Production Center Network (MLPCN) using a phenotypic cell-based assay to identify small molecule compounds that rescue a rat neuronal cell line (CSM14.1) from cell death induced by thapsigargin.
Only the subset of PubChem derived from the Molecular Libraries Probe Network (PubChem MLP) was used (5).
To test this hypothesis, we initiated a high-throughput screen using compounds in the Molecular Libraries Small Molecule Repository (MLSMR).
These compounds were being now used as leads for constructing small molecular libraries to get compounds with favourable pharmacokinetics and drug like properties.
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