4 results about "Small Molecule Libraries" patented technology

The invention relates to the field of biological medicine and ophthalmic diseases, in particular to a target protein inhibitor for preventing and treating proliferative diabetic retinopathy and a screening method and application of the target protein inhibitor. The screening method comprises the following steps: 1) obtaining a three-dimensional crystal structure of CTSH; 2) constructing a binding pocket at an active site; 3) performing molecular docking and scoring on the small molecule library, and screening candidate compounds with binding energy lower than a preset threshold value; and 4) performing molecular dynamics simulation on the candidate compound and the CTSH compound, and selecting a compound with a stable structure and low binding free energy as an inhibitor. The inhibitor obtained by screening comprises eriodictyin, polygala tenuifolia sucrose ester B or an AP-III-a4 inhibitor. Genetic causal inference proves that CTSH has a causal driving effect on PDR, inflammation and pathological angiogenesis can be remarkably inhibited by regulating CTSH expression under a high glucose condition, and effective inhibitor components are finally screened.

Organic compounds for target identification, drug discovery, chemical library production, high-throughput screening, fluorophore conjugation, chemiluminescent compound conjugation, creation of proximity induced modulators (e.g., protein degraders) / chimeric molecules, or a combination thereof are described. The compounds can contain small molecule moieties for identification of their potential targets; an isocyanate, photoactivatable groups; chemical moieties for enrichment and detection of target-small molecule moiety interactions; proximity induced modulator element; fluorophores; chemiluminescent groups; or combinations thereof.

Provided herein are improved methods for training graph neural networks (GNNs) to predict the binding affinity of novel compounds based on data generated from DNA-encoded library (DEL) experiments. These methods include training the GNN to predict affinity for the target directly and then applying the predicted affinity to a model of the DEL experiment process to generate a predicted DEL read count. The predicted DEL read count can then be compared to an experimentally-observed DEL, read count to generate a loss value. The loss value can then be used to update the GNN as part of a GNN training process. The loss value can be augmented with simulated disynthon data generated from the predicted affinity.

The application discloses a candidate drug molecule screening method and device, and relates to the technical field of bioengineering, and comprises the following steps: obtaining a target target point donor sequence and a splicing regulation database; the splicing regulation database is obtained by variable splicing analysis of each small molecule in a preset splicing regulation small molecule library based on preset processing conditions; a position probability model is constructed based on the statistical probability distribution of base combinations of each splicing donor sequence in the splicing regulation database at different positions; the similarity between the target target point donor sequence and each splicing donor sequence in the splicing regulation database is calculated based on the position probability model; a plurality of candidate splicing regulation sequences are screened out from the splicing regulation database based on the similarity, and small molecules corresponding to each candidate splicing regulation sequence and splicing change amounts are obtained; the consistency proportion of each small molecule is calculated based on the splicing change amount, and the candidate drug molecule of the target splicing donor sequence is obtained based on the consistency proportion and a preset proportion threshold.