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To date, the MTLD comprises 1,732 MTLs that bind to 14,996 binding sites extracted from 12,759 PDB structures.
The MTLD contains 1,732 multiple-target ligands (MTLs) which bind to 14,996 binding sites extracted from 12,759 PDB structures.
The newest version of Surflex-PSIM is able to automatically detect ligand binding pockets and compare them, based on their surface similarity to other binding sites extracted from large protein databases (e.g. PDB).
We have demonstrated that the MTLD provides readily accessible information for MTLs (e.g., binding sites extracted from PDB structures, drug-like information, structural similarity of ligands) as well as convenient hyperlinks to databases such as UniProt, DrugBank, KEGG, and the PDB.
For Myc, Max and Mad, we designed a new array containing potential Myc/Max/Mad binding sites extracted from the human genome.
We extracted all human targets and ligands from sc-PDB database [ 16], which is an annotated archive of the druggable binding sites extracted from the Protein Data Bank [ 17].
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The 978 ATP-binding binding sites were extracted from the sc-PDB database [39] and feature a total of 433 unique proteins among which 110 are protein kinases.
Sequences of axis protein binding sites were extracted from the genome using Python scripts (Supplementary file 2).
Genomic sequence of miRNA cluster and the predicted transcription factor binding sites were extracted from the " Cis-element clusters within BlastZ Aligments" option at the GenomeTraFac [ 44].
Interaction data used to build the human interaction matrix and to classify RBP binding sites were extracted from the AURA 2 database (/ http://aura.science.unitn.it/download/).it/download/
Sequence windows of length 21, the average length of CaM binding sites, were extracted from the protein sequences to create positive and negative examples.
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