المؤلفون: Xuelian Li, Cheng Shen, Hui Zhu, Yujian Yang, Qing Wang, Jincai Yang, Niu Huang

مصطلحات موضوعية: Biophysics, Biochemistry, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, vast chemical space, quality data set, pdbbind data set, noncovalent binding interactions, molecular docking methods, based scoring functions, based drug design, allowing visual inspection, accessible surface area, http :// bindingnet, bindingnet could reduce, bindingnet complements pdbbind, also discussed strategies, 816 modeled high, improve bindingnet, scarce compared, results indicate, previously found, potential utilization, models trained, freely available, evaluating machine, enable structure, contains 69, buried solvent

Relation: https://figshare.com/articles/journal_contribution/A_High-Quality_Data_Set_of_Protein_Ligand_Binding_Interactions_Via_Comparative_Complex_Structure_Modeling/24952672

الاتاحة: https://doi.org/10.1021/acs.jcim.3c01170.s001
https://figshare.com/articles/journal_contribution/A_High-Quality_Data_Set_of_Protein_Ligand_Binding_Interactions_Via_Comparative_Complex_Structure_Modeling/24952672

المؤلفون: Elleansar Okwei (14375331), Shannon T. Smith (9510110), Brian J. Bender (10291038), Brittany Allison (14375334), Soumya Ganguly (5353730), Alexander Geanes (14375337), Xuan Zhang (56049), Kaitlyn Ledwitch (14375340), Jens Meiler (112401)

مصطلحات موضوعية: Biophysics, Biochemistry, Pharmacology, Immunology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, uniprotkb q9x0c6 ), receiver operating characteristics, also provides feedback, docking poses observed, computational docking methods, affinity ligand binding, binding pocket identified, binding pocket, computational results, docking pose, incorrect binding, binding affinities, weakly bind, usually less, taken together, specific interactions, small molecules, slight deviations, rosetta ’, results provide, reliable test, molecular weight

Relation: https://figshare.com/articles/journal_contribution/Rosetta_s_Predictive_Ability_for_Low-Affinity_Ligand_Binding_in_Fragment-Based_Drug_Discovery/21861432

الاتاحة: https://doi.org/10.1021/acs.biochem.2c00649.s001

المؤلفون: Shuai Wang, Jun-Hao Jiang, Ruo-Yu Li, Ping Deng

المصدر: BMC Chemistry, Vol 14, Iss 1, Pp 1-8 (2020)

مصطلحات موضوعية: Docking methods, Scoring functions, Molecular docking-based virtual screening, Transforming growth factor β, Inhibitor, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://link.springer.com/article/10.1186/s13065-020-00704-3; https://doaj.org/toc/2661-801X

URL الوصول: https://doaj.org/article/651d07dee10c4e15aa7719346f9c34c3

المؤلفون: Muhammad Ashfaq (456442), Muhammad Nawaz Tahir (536376), Shabbir Muhammad (1277391), Khurram Shahzad Munawar (9332554), Saqib Ali (536372), Gulzar Ahmed (2998071), Abdullah G. Al-Sehemi (3917789), Saleh S. Alarfaji (10979528), Muhammad Ehtisham Ibraheem Khan (12035388)

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, nonstructural protein 9, counterpart experimental values, cambridge structural database, broad scientific community, optimized molecular geometries, molecular docking methods, potential inhibition properties, hirshfeld surface analysis, current combined study, also evoke interest, dm4h , dc2h , pro , indigenously synthesized compounds, molecular structure, void analysis, vivo <, vitro <, optoelectronic properties, e <, computational study, − 6, verified using, shedding light

Relation: https://figshare.com/articles/journal_contribution/Shedding_Light_on_the_Synthesis_Crystal_Structure_Characterization_and_Computational_Study_of_Optoelectronic_Properties_and_Bioactivity_of_Imine_derivatives/19110366

الاتاحة: https://doi.org/10.1021/acsomega.1c06325.s001

المؤلفون: Jun Pei (1765720), Lin Frank Song (1351044), Kenneth M. Merz (1311057)

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Hematology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, su et al, pei et al, molecular docking methods, https :// github, based scoring functions, accurate scoring function, 895 − 913, native ranking tests, rf modeling studies, rf models give, resultant rf models, ligand decoy detection, force field potentials, based potential functions, achieve high accuracy, native ligand pose, rf classification algorithm, native pose, rf models, force field, ligand structures, rf algorithm

Relation: https://figshare.com/articles/journal_contribution/FFENCODER-PL_Pair_Wise_Energy_Descriptors_for_Protein-Ligand_Pose_Selection/16670512

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00503.s001

المؤلفون: GMMSB Grupo de Modelagem Molecular em Sistemas Biológicos

مصطلحات موضوعية: Computational chemistry, LEADS-PEP benchmark data, peptide docking programs, benchmarking set, protein-peptide docking methods, protein-peptide complexes

Relation: https://figshare.com/articles/dataset/LEADS-PEP_dataset/24802932

الاتاحة: https://doi.org/10.6084/m9.figshare.24802932.v1
https://figshare.com/articles/dataset/LEADS-PEP_dataset/24802932

المؤلفون: Peter A. Ajibade, Adebayo A. Adeniyi

المصدر: Molecules, Vol 18, Iss 9, Pp 10829-10856 (2013)

مصطلحات موضوعية: ruthenium complexes, anticancer, docking methods, receptors, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: http://www.mdpi.com/1420-3049/18/9/10829; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/470f2763b7384516bdbe60b56edf1d16

المؤلفون: Wang, Haidong, Shi, Hailang, Pang, Jie, Song, Xingfa, Xu, Caiyun, Sun, Zengxian

المصدر: African Journal of Traditional, Complementary and Alternative Medicines; Vol 13 No 6 (2016); 121-129 ; 2505-0044 ; 0189-6016

مصطلحات موضوعية: fluorescence quenching, triptolide, bovine serum albumin, molecular docking methods, synchronous fluorescence

وصف الملف: application/pdf

Relation: https://journals.athmsi.org/index.php/ajtcam/article/view/3939/pdf_1; https://journals.athmsi.org/index.php/ajtcam/article/view/3939

الاتاحة: https://journals.athmsi.org/index.php/ajtcam/article/view/3939
https://doi.org/10.21010/ajtcam.v13i6.17

المؤلفون: Ruo-Yu Li, Ping Deng, Shuai Wang, Jun-Hao Jiang

المصدر: BMC Chemistry
BMC Chemistry, Vol 14, Iss 1, Pp 1-8 (2020)

مصطلحات موضوعية: Virtual screening, Inhibitor, Receiver operating characteristic, business.industry, Computer science, General Chemistry, Machine learning, computer.software_genre, lcsh:Chemistry, lcsh:QD1-999, Docking (molecular), Docking methods, Scoring functions, Test set, Pose prediction, Distribution model, Pairwise comparison, Artificial intelligence, business, computer, Transforming growth factor β, Molecular docking-based virtual screening, Discovery Studio, Research Article

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e0352b447ca26cc1c00758a67e4235f1
https://pubmed.ncbi.nlm.nih.gov/32818203

المؤلفون: Nair, Nanditha, Kudo, Wataru, Smith, Mark A., Abrol, Ravinder, Goddard, William A., III, Reddy, V. Prakash

المصدر: Bioorganic and Medicinal Chemistry Letters, 21(13), 3957-3961, (2011-07-01)

مصطلحات موضوعية: CDK5, Docking methods, ATP, Roscovitine, Flavopiridol, Purine triazoles, Cell cycle inhibitors, Neuroprotectors

Relation: https://doi.org/10.1016/j.bmcl.2011.05.019; eprintid:24224

الاتاحة: https://doi.org/10.1016/j.bmcl.2011.05.019

المؤلفون: Zengxian Sun, Xingfa Song, Haidong Wang, Hailang Shi, Caiyun Xu, Jie Pang

المصدر: African Journal of Traditional, Complementary, and Alternative Medicines
African Journal of Traditional, Complementary and Alternative Medicines; Vol 13, No 6 (2016); 121-129

مصطلحات موضوعية: Circular dichroism, Molecular model, Stereochemistry, fluorescence quenching, synchronous fluorescence, 02 engineering and technology, 01 natural sciences, Article, Fluorescence, chemistry.chemical_compound, bovine serum albumin, Drug Discovery, molecular docking methods, Animals, Bovine serum albumin, Quenching (fluorescence), Binding Sites, biology, 010405 organic chemistry, Hydrogen bond, Circular Dichroism, Serum Albumin, Bovine, Triptolide, Phenanthrenes, 021001 nanoscience & nanotechnology, Binding constant, 0104 chemical sciences, Molecular Docking Simulation, Complementary and alternative medicine, chemistry, triptolide, Biophysics, biology.protein, Epoxy Compounds, Thermodynamics, Cattle, Diterpenes, 0210 nano-technology, fluorescence quenching；triptolide；bovine serum albumin；molecular docking methods；synchronous fluorescence

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::97a6d9d2473419fd613561e1dac0e5e6
http://europepmc.org/articles/PMC5412182

المؤلفون: BORDOGNA, ANNALISA

المساهمون: Bordogna, A

مصطلحات موضوعية: protein-protein docking, docking methods, CHIM/02 - CHIMICA FISICA

Relation: Metodi Computazionali per Processi Chimici e Biochimici; http://hdl.handle.net/10281/30638

الاتاحة: http://hdl.handle.net/10281/30638

المؤلفون: Parenti M. D., Degliesposti G., Rastelli G., Portioli, Corinne

المساهمون: Parenti, M. D., Degliesposti, G., Portioli, Corinne, Rastelli, G.

مصطلحات موضوعية: BEAR, MM-PBSA, MM-GBSA, new inhibitor, docking methods

Relation: ispartofbook:QSAR 2010 Abstracts; EuroQSAR 2010; firstpage:143; lastpage:143; numberofpages:1; http://hdl.handle.net/11562/784374; http://chipre.iqm.unicamp.br/~marcia/QSAR-2010-abstracts.pdf

الاتاحة: http://hdl.handle.net/11562/784374
http://chipre.iqm.unicamp.br/~marcia/QSAR-2010-abstracts.pdf

المؤلفون: Parenti, M. D., Degliesposti, G., Portioli, Corinne, Rastelli, G.

مصطلحات موضوعية: new inhibitors, MM-PBSA, docking methods, BEAR, MM-GBSA

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od______1943::40bbd1b9dfe3d08a382b1e4797502d95
http://hdl.handle.net/11562/784374

المؤلفون: Sgrignani, Jacopo, Bonaccini, Claudia, Grazioso, G., Chioccioli, Matteo, Cavalli, A., Gratteri, Paola

مصطلحات موضوعية: QM/MM docking methods, molecular dynamics simulations, induced-fit effects, binding free energy calculation, alpha4beta2 nicotinic agonists, neuronal nicotinic receptor (nAChR)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od_______310::b2803db781ad0dfa4195001ee8627a5a
http://hdl.handle.net/2158/354642

المؤلفون: Zanolini, William F.

المساهمون: Galyean, Michael L., Prien, Samuel D., Jackson, Samuel P.

المصدر: IndraStra Global.

مصطلحات موضوعية: Rectal prolapse, Lamb docking, Docking methods, Docking

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=issn23813652::55c83924ddf7ca82b1348525d2487e67
http://hdl.handle.net/2346/14727

المؤلفون: Jochem Nelen, Miguel Carmena-Bargueño, Carlos Martínez-Cortés, Alejandro Rodríguez-Martínez, José Manuel Villalgordo-Soto, Horacio Pérez-Sánchez

مصطلحات موضوعية: Biochemistry, Genetics, Pharmacology, Sociology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, novel docking algorithms, potential active compounds, many factors contributing, decreasing false positives, different docking methods, consensus docking approaches, false positives, active compounds, molecular docking, virtual screening, vary greatly, throughput screening, streamlined approach, simple commands, selection process, potentially offering, performance computing, often used, latest advancements, initial stages, fully leverage, critical role

Relation: https://figshare.com/articles/journal_contribution/ESSENCE-Dock_A_Consensus-Based_Approach_to_Enhance_Virtual_Screening_Enrichment_in_Drug_Discovery/25305925

الاتاحة: https://doi.org/10.1021/acs.jcim.3c01982.s001
https://figshare.com/articles/journal_contribution/ESSENCE-Dock_A_Consensus-Based_Approach_to_Enhance_Virtual_Screening_Enrichment_in_Drug_Discovery/25305925

المؤلفون: Pravin Kumar Ramalingam, Manikandan Chandrasekaran, Poonam Gupta, Vinod Nelamangala Umesh, Tharun Bharadwaj, Naveen Banchallihundi Krishna, Roopa Lalitha, Gladstone Sigamani Gunaseelan

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Pharmacology, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, top three inhibitors, predominant chl source, key residues within, effective competitive inhibitors, devised scoring function, conventional docking methods, blood sugar levels, tricaffeoylquinic acid stood, steered molecular dynamics, readily available plants, study also marks, providing valuable insights, impaired glucose metabolism, identify competitive inhibitors, competitive binding results, human translocase ‑, various plants, valuable tool, human translocase, gain insights, dicaffeoylquinic acid, binding dynamics

Relation: https://figshare.com/articles/journal_contribution/In_Silico_Screening_of_Chlorogenic_Acids_from_Plant_Sources_against_Human_Translocase_I_to_Identify_Competitive_Inhibitors_to_Treat_Diabetes/25108250

الاتاحة: https://doi.org/10.1021/acsomega.3c07267.s001
https://figshare.com/articles/journal_contribution/In_Silico_Screening_of_Chlorogenic_Acids_from_Plant_Sources_against_Human_Translocase_I_to_Identify_Competitive_Inhibitors_to_Treat_Diabetes/25108250

المؤلفون: Sambit K. Mishra (10913305), Connor J. Cooper (9233929), Jerry M. Parks (1317393), Julie C. Mitchell (7214021)

مصطلحات موضوعية: Biophysics, Biochemistry, Sociology, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, benchmark sets, binding hotspot residues, KFC-E, conservation, function, coevolution, interface, Current protein docking approaches ., search-based docking methods, mode, Protein

Relation: https://figshare.com/articles/journal_contribution/Hotspot_Coevolution_Is_a_Key_Identifier_of_Near-Native_Protein_Complexes/14721208

الاتاحة: https://doi.org/10.1021/acs.jpcb.0c11525.s001

المؤلفون: Lester, Stephen John

مصطلحات موضوعية: Lamb castration, Tailing, Docking, Lamb physiology, Pain-induced distress, Castration methods, Docking methods

Relation: http://hdl.handle.net/10179/5290; Q112852575

الاتاحة: http://hdl.handle.net/10179/5290