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We further illustrated usefulness and utility of DRABAL through screening FDA approved drugs and reported ones that have a high probability to interact with several targets, thus enabling drug-multi-target repositioning.
The probability to interact with more than five targets was only ~8%.
An active PubChem compound displayed a ~50% probability to interact with two or more targets.
The genes in an operon tend to be co-expressed [ 1, 2] and their protein products have higher probability to interact with each other [ 3, 4].
Furthermore, the probability of promiscuity of approved drugs from DrugBank is ~84% and the probability to interact with more than five targets still ~37%.
Because the farnesylated Tβγ is predominantly localized at the cytoplasmic surface of the disk membranes, the farnesylated Tβγ may have higher probability to interact with PE and PS rather than with PC, PIP2, and SM.
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Only one of the three domains of SGS1, PF00570 (HRDC domain), has high probabilities to interact with two domains of TOP1: PF01028 (Eukaryotic DNA topoisomerase I catalytic core domain) and PF02919 (Eukaryotic DNA topoisomerase I DNA binding domain).
This SS matrix is not symmetrical and the probability for atom i to interact with atom j is different from the probability for the atom j to interact with the atom i.
Thus, in silico models for the prediction of the probability of a compound to interact with P-gp or analogous transporters are of high value in the early phase of the drug discovery process.
To test this hypothesis, we used the deletion information to generate a probabilistic deletion network of the Rpd3 complexes by calculating the probability of the prey to interact with Rpd3-TAP, after sequential deletion of 11 subunits (Figure 4 and Table S4).
The Plot page reports the results as graphs/tables listing the probability of each residue to interact with the antigen.
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