Alzheimer's disease drug development based on Computer-Aided Drug Design

Wu, Xiangxiang

doi:10.1016/j.ejmech.2015.08.039

Cited by 41 publications

(24 citation statements)

References 110 publications

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“…The two major categories of vHTS approaches are molecular simulation (e.g., AutoDock, DOCK, Flex, AMBER, GROMACS, CHARMM), and ligand‐based scoring . Molecular simulation uses models and concepts from physics, chemistry, and mathematics to make optimized ligand/substrate interaction predictions.…”

Section: Introductionmentioning

confidence: 99%

Identifying new clotting factor XIa inhibitors in virtual high‐throughput screens using PCA‐GA‐SVM models and signature

Chen

Schmucker

Visco

2018

Biotechnology Progress

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Blood Clotting Factor XI is an important actor in the clotting mechanism: it activates downstream zymogen involved in the clotting process. It can be targeted for activation or inhibition depending on treatment goals to enhance or inhibit clotting. In terms of antithrombosis treatment, Factor XI has emerged as a promising target to focus on. In this work, an iterative virtual high-throughput screening pipeline was proposed that can supplement current efforts to find inhibitors. The first iteration identified 11 compounds to test with 3 active for a hit-rate of 27.3%. The second iteration of the pipeline identified another 11 compounds to test with 7 active for a hit-rate of 63.6%. © 2018 American Institute of Chemical Engineers Biotechnol. Prog., 2018.

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Section: Introductionmentioning

confidence: 99%

Identifying new clotting factor XIa inhibitors in virtual high‐throughput screens using PCA‐GA‐SVM models and signature

Chen

Schmucker

Visco

2018

Biotechnology Progress

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“…vHTS typically falls into one of two groups. The first vHTS group is molecular simulation (e.g., AutoDock, DOCK, Flex, AMBER, GROMACS, CHARMM) (Cheng, Li, Zhou, Wang, & Bryant, ; Cornell et al., ; da Silva et al., ; Douguet, Munier‐Lehmann, Labesse, & Pochet, ; Durrant & McCammon, , ; Kalyaanamoorthy & Chen, ; Lill & Danielson, ; Sinko, Lindert, & McCammon, ; Wang, Wolf, Caldwell, Kollman, & Case, ; Wong & McCammon, ; Zeng & Wu, ). Based in mathematics, physics, and chemistry fundamentals, molecular simulations calculate optimum protein‐ligand configurations and identify possible ligands based on which ligands yield the most favorable configurations.…”

Section: Methodsmentioning

confidence: 99%

Identifying de‐NEDDylation inhibitors: Virtual high‐throughput screens targeting SENP8

2019

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Protein modification can have far‐reaching effects. NEDDylation, a protein modification process with the protein NEDD8, stabilizes and modifies how the targeted protein interacts with other proteins. Its role in system regulation makes it a prime therapeutic target, and virtual high‐throughput screening has already identified new NEDD8 inhibitors. SENP8 matures the NEDD8 proenzyme into the active form and regulates NEDDylation by removing NEDD8 from over‐NEDDylated proteins. In this work, SENP8 inhibitor candidates were identified in two rounds of virtual high‐throughput screening. Of the ten candidates identified in the first round of screening, four were active in validation experiments to yield an experimental hit rate of 40%. Of the five candidates identified in the second round of screening, one was active in validation experiments to yield an experimental hit rate of 20%. Results indicate virtual high‐throughput screening improved hit rates over traditional high‐throughput screening. The SENP8 inhibitor candidates can be used to interrogate the NEDDylation regulation mechanism.

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“…CADD studies involve screening models for molecular separation, drug identification, biosynthetic metabolism, and drug interactions. Zeng, H [4] was introduced Alzheimer's disease (AD) is a disease characterized by the wildtype amyloid in the central nervous system. Alzheimer's disease is characterized as molecular structure-based drug screening (SBDS) or ligand-based drug screening (LBDS).…”

Section: Literature Surveymentioning

confidence: 99%

Computer aided drug design using virtual screening and molecular energy calculation of a specific neurodegenerative diseases

Nair¹,

Rajendran²

2018

IJET

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Computer-aided drug design (CADD) is designing a drug with the help of computational algorithms. Information technology advances to creates the structure of molecules, molecular modeling and calculate the binding energies of the drug to initiate a new medicine against neurodegenerative diseases. In our work, we implemented virtual screening of a drug-protein interaction is selected from drug data bank with potential drug bank inhibitory activity for a specific neurodegenerative disease. Here we analyze technical CADD studies of the neurodegenerative diseases. Finally selecting the best alkaloid for a specific neurodegenerative disease and predicting the efficiency using computation of alkaloid with molecular energy.

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Alzheimer's disease drug development based on Computer-Aided Drug Design

Cited by 41 publications

References 110 publications

Identifying new clotting factor XIa inhibitors in virtual high‐throughput screens using PCA‐GA‐SVM models and signature

Identifying new clotting factor XIa inhibitors in virtual high‐throughput screens using PCA‐GA‐SVM models and signature

Identifying de‐NEDDylation inhibitors: Virtual high‐throughput screens targeting SENP8

Computer aided drug design using virtual screening and molecular energy calculation of a specific neurodegenerative diseases

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