Pharmacophore based 3D- QSAR modeling and free energy analysis of VEGFR-2 inhibitors. J. Enzyme Inhib. Med. Chem. 2012Muthukumaran R, Sangeetha B, Amutha R, Premendu PM. Pharmacophore based 3D-QSAR modeling and free energy analysis of VEGFR-2 inhibitors. Journal of Enzyme Inhibition and ...
The compounds with highest pharmacophore fit score were further screened through their different physical properties such as Ro5, toxicity and ADMET parameters. Structure Based Virtual Screening and Molecular Docking Studies for Identification of Allosteric Inhibitors against Zika Virus Protease NS2B-NS3 In...
PDBPatron Database(software) PDBPromised Day Brigade(Iraq) PDBPoor Dumb Bastard PDBParallel Data Base PDBPontoon and Deck Boat PDBPlant Defense Booster(SafeScience, Inc.) PDBPlant Damage Bin PDBPure Discount Bond(finance) PDBPilot Data Base ...
Main application areas in MOE include structure-based design,fragment-based design, pharmacophore discovery, medicinal chemistry applications, biologics applications, protein and antibody modeling, molecular modeling and simulations, cheminformatics & QSAR. The Scientific Vector Language (SVL) is the built-in...
Enzyme engineering is limited by the challenge of rapidly generating and using large datasets of sequence-function relationships for predictive design. To address this challenge, we develop a machine learning (ML)-guided platform that integrates cell-fre
33、Discovery and Pharmacophore Studies of Novel Pyrazole-Based Anti-Melanoma Agents.CHEMISTRY & BIODIVERSITY,2015,12, 116-132.(通讯作者) 34、药物分子设计中的大数据问题.科学通报,2015,60, 558-565. 35、Design, synthesis, and biological evaluation of 1, 3-disubstituted-pyrazole derivatives as new cl...
Results obtained for 8 proteins includingMSK1,RSK2,P53,Cdc42,CRK,FADD,Apaf1, andCytCwere also analyzed usingLigandScoutwhich investigates pharmacophore feature of QT and inhibitors of each protein and determines the number and types of the bounds. Since the viewpoint of this software is an evaluat...
tree was constructed with the high similarity nucleotide from NCBI by neighbor-joining method and MEGA software. The molecular weight, isoelectric point and protein structure were analyzed using SWISS-MODEL and ExPaSy websites. Using homologous modeling results as a model, the affinity of caprylic ...
We present machine learning (ML) models for hydrogen bond acceptor (HBA) and hydrogen bond donor (HBD) strengths. Quantum chemical (QC) free energies in solution for 1:1 hydrogen-bonded complex formation to the reference molecules 4-fluorophenol and acetone serve as our target values. Our acc...
(APOB), thereby decreasing the production of very-low-density lipoprotein. The catechin EGCG ((−)-epigallocatechin gallate) and the flavonoids kaempferol and quercetin are identified as the bioactive components responsible for the effects on the NPC1L1-SREBP2-LDLR axis and HNF4α-MTP/APOB ...