المؤلفون: Yanfei Cai, Jingyu Zhu, Yun Chen, Jian Jin, Xinling Zhao, Kan Li, Lei Xu, Huazhong Li, Gang Huang

المصدر: Journal of Advanced Research
Journal of Advanced Research, Vol 36, Iss, Pp 1-13 (2022)

مصطلحات موضوعية: SMILES, simplified molecular input line entry specification, 0301 basic medicine, Medicine (General), Science (General), CADD, computer-aided drug design, AUC, area under receiver operations characteristic curve, VS, virtual screening, Ionic, ionic interactions, computer.software_genre, PI3Kγ, Machine Learning, Q1-390, Phosphatidylinositol 3-Kinases, 0302 clinical medicine, Protein structure, Basic and Biological Science, PI3K, Phosphoinositide 3-kinase, RTK, receptor tyrosine kinases, IMDM, Iscove’s Modified Dulbecco’s Medium, PDB, protein data bank, Cytotoxicity, PARP, poly ADP-ribose polymerase, XP, extra precision, Phosphoinositide-3 Kinase Inhibitors, Selective inhibitor, chemistry.chemical_classification, Multidisciplinary, Chemistry, JN-KI3, GPCR, G protein-coupled receptors, MD, molecular dynamics, Molecular Docking Simulation, PAINS, pan-assay interference compounds, NBC, naive Bayesian classifier, RMSD, root-mean-squared-deviation, RMSF, root-mean-squared-fluctuation, MM/GBSA, molecular mechanics/generalized born surface area, 030220 oncology & carcinogenesis, CDRA, confirmatory dose–response assays, SP, standard precision, DMEM, Dulbecco’s Modified Eagle Medium, Virtual screening, Gene isoform, H-bond, hydrogen bond, DS3.5, discovery studio 3.5, Molecular Dynamics Simulation, Machine learning, AKT, protein kinase B, 03 medical and health sciences, R5-920, FBS, fetal bovine serum, ROC, receiver operations characteristic, REOS, rapid elimination of swill, Badapple, bioactivity data associative promiscuity pattern learning engine, PAGE, polyacrylamide gel electrophoresis, PI3K/AKT/mTOR pathway, ComputingMethodologies_COMPUTERGRAPHICS, Water Bridge, hydrogen bonds through water molecular bridge, business.industry, Mechanism (biology), PSA, primary screening assays, 030104 developmental biology, Enzyme, Cell culture, Hematologic malignancies, Artificial intelligence, SD, standard deviation, business, ADMET, absorption, distribution, metabolism, excretion, and toxicity, computer

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2cdbf7fb8f578b72a0c3242e69513c71
https://doi.org/10.1016/j.jare.2021.04.007

المؤلفون: Vigneshwaran Namasivayam, Jens Pahnke, Katja Silbermann, Michael Wiese, Sven Marcel Stefan

المصدر: Computational and Structural Biotechnology Journal
Computational and Structural Biotechnology Journal, Vol 19, Iss, Pp 3269-3283 (2021)

مصطلحات موضوعية: SMILES, simplified molecular input line entry specification, Scaffold, MOE, molecular operating environment, ABCG2 (BCRP), Computer science, Well-studied ABC transporters, IC50, half-maximal inhibition concentration, Multidrug resistance (MDR), Biophysics, Pattern analysis, ATP-binding cassette transporter, MRP1, multidrug resistance-associated protein 1 (ABCC1), Computational biology, C@PA, computer-aided pattern analysis, SEM, standard error of the mean, Biochemistry, 03 medical and health sciences, 0302 clinical medicine, F1–5, pharmacophore features 1–5, Under-studied ABC transporters (e.g., ABCA7), MDR, multidrug resistance, Structural Biology, Pattern analysis (C@PA), Genetics, Statistical analysis, ABC transporter, ATP-binding cassette transporter, P-gp, P-glycoprotein (ABCB1), Fragmentation (cell biology), Tc, Tanimotto coefficient, ComputingMethodologies_COMPUTERGRAPHICS, calcein AM, calcein acetoxymethyl, ABCC1 (MRP1), 030304 developmental biology, 0303 health sciences, Pan-ABC inhibition / antagonism / blockage (PANABC), BCRP, breast cancer resistance protein (ABCG2), ATP, adenosine-triphosphate, Robustness (evolution), Triple / multitarget / broad-spectrum / promiscuous inhibitor / antagonist, Multitarget fingerprints, Computer Science Applications, ABCB1 (P-gp), 030220 oncology & carcinogenesis, Alzheimer's disease (AD), Hit rate, Substructure, TP248.13-248.65, Research Article, Biotechnology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d40715d0bceb0276ecc21ab6730bd845
https://doi.org/10.1016/j.csbj.2021.05.018

المؤلفون: Ming Xiao, Yue Guo, Liang Ouyang, Lei Zhang, Le Zhang, Lu Feng, Guan Wang, Chengcan Yang

المصدر: Acta Pharmaceutica Sinica. B
Acta Pharmaceutica Sinica B, Vol 11, Iss 10, Pp 3092-3104 (2021)

مصطلحات موضوعية: Computer science, MCDB, Mitotic Catastrophe Database, Protein sequence analysis, Data reliability, RM1-950, computer.software_genre, Clinical study, Tools, Database, 03 medical and health sciences, 0302 clinical medicine, PDB, Protein Data Bank, Target prediction, InChI, International Chemical Identifier, GO, Gene Ontology, General Pharmacology, Toxicology and Pharmaceutics, UniProt, Universal Protein Resource, Mitotic catastrophe, Data mining, 030304 developmental biology, PubChem, Public Chemistry, 0303 health sciences, PMID, PubMed identifier, IUPAC, International Union of Pure and Applied Chemistry, Mitotic Process, Protein sequence alignment, MC, Mitotic Catastrophe, Identification (information), PubMed, Public Medicine, 030220 oncology & carcinogenesis, SMILES, Simplified Molecular Input Line Entry Specification, Therapeutics. Pharmacology, InChI Key, International Chemical Identifier hash, computer

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::67125b5b353e7888a96a8c7614580b64
https://pubmed.ncbi.nlm.nih.gov/34729303

المؤلفون: Mingjia Zhang, Huiqi Chen, Zhenjie Zhuang, Xiaoying Zhong, Lu Zhang, Junmao Wen, Chuanjin Luo

المصدر: European Journal of Integrative Medicine

مصطلحات موضوعية: LQ, Lianqiao, Fructus Forsythiae, Estrogen receptor, Pharmacology, OB, oral bioavailability, chemistry.chemical_compound, 0302 clinical medicine, Flos Lonicerae, 030212 general & internal medicine, DL, drug-likeness, HCMV, Human cytomegalovirus, NCOA1, nuclear receptor coactivator 1, HCV, human cytomegalovirus, HPV, Human papillomavirus, 030205 complementary & alternative medicine, COX-2, cyclooxygenase, CFDA, The China Food and Drug Administration, Signal transduction, TCM, traditional Chinese medicine, Shuanghuanglian oral liquid, SHL oral liquid, Shuanghuanglian oral liquid, Respiratory tract infection, SMILES, Simplified molecular input line entry specification, Radix Scutellariae, CAS, Chemical abstracts service number, SARS-CoV, severe acute respiratory syndrome coronavirus, Biology, KEGG, Kyoto Encyclopedia of Genes and Genomes, Article, Pharmacological mechanism, 03 medical and health sciences, TCMSP, Traditional Chinese Medicine Systems Pharmacology database, ESR1, estrogen receptor 1, Wogonin, ROS, reactive oxygen species, GO, Gene Ontology, PG, prostaglandin, KEGG, AM, alveolar macrophages, NO, nitric oxide, MCP, monocyte chemoattractant protein, Nuclear receptor coactivator 1, Androgen receptor, Complementary and alternative medicine, chemistry, Fructus Forsythiae, Nuclear receptor coactivator 2, AR, androgen receptor, RSV, respiratory syncytial virus, JYH, Jinyinhua, Flos Lonicerae, COX, cyclooxygenases, Estrogen receptor alpha, HQ, Huangqin, Radix Scutellariae, NCOA2, nuclear receptor coactivator 2, Network pharmacology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b5bc24b761c8be8ba268e44b06bdbfe
http://europepmc.org/articles/PMC7255237