molecular modeling

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1
Evaluation of N-benzoylthiourea derivatives as possible analgesic agents by predicting their physicochemical and pharmacokinetic properties, toxicity, and analgesic activity
Suko Hardjono;Siswandono Siswandono;Rina Andayani;
2018 indonesian journal of biotechnology DOI: 10.22146/ijbiotech.2... 299 views
2
Molecular Docking and Cogitation Validate Mefenamic Acid Prodrugs as Human Cyclooxygenase-2 Inhibitor.
Shah, Kamal;Mujwar, Somdutt;Gupta, Jeetendra Kumar;Shrivastava, Sushant K;Mishra, Pradeep;
2019 assay and drug development technologies DOI: 10.1089/adt.2019.943 284 views
3
Editorial: Machine Learning in Biomolecular Simulations.
Verkhivker, Gennady;Spiwok, Vojtech;Gervasio, Francesco Luigi;
2019 Frontiers in molecular biosciences DOI: 10.3389/fmolb.2019.0... 254 views
4
Network-based method for drug target discovery at the isoform level.
Ma, Jun;Wang, Jenny;Ghoraie, Laleh Soltan;Men, Xin;Liu, Linna;Dai, Penggao;
2019 Scientific reports DOI: 10.1038/s41598-019-5... 220 views
5
Transcriptional regulator ArcA mediates expression of oligopeptide transport systems both directly and indirectly in Shewanella oneidensis.
Liang, Huihui;Mao, Yinting;Sun, Yijuan;Gao, Haichun;
2019 Scientific reports DOI: 10.1038/s41598-019-5... 231 views
6
Structure-activity relationship study of itraconazole, a broad-range inhibitor of picornavirus replication that targets oxysterol-binding protein (OSBP).
Bauer, Lisa;Ferla, Salvatore;Head, Sarah A;Bhat, Shridhar;Pasunooti, Kalyan K;Shi, Wei Q;Albulescu,...
2018 Antiviral research DOI: S0166-3542(18)30025-... 322 views
7
A novel prediction approach for antimalarial activities of Trimethoprim, Pyrimethamine, and Cycloguanil analogues using extremely randomized trees.
Nattee, Cholwich;Khamsemanan, Nirattaya;Lawtrakul, Luckhana;Toochinda, Pisanu;Hannongbua, Supa;
2017 journal of molecular graphics & modelling DOI: S1093-3263(16)30220-... 265 views
8
Comparative docking to distinct G protein-coupled receptor conformations exclusively yields ligands with agonist efficacy.
Scharf, Magdalena Martina;Bunemann, Moritz;Baker, Jillian Glenda;Kolb, Peter;
2019 molecular pharmacology DOI: mol.119.117515 274 views
9
Novel Pyrazole-Containing Compounds Active against .
Poce, Giovanna;Consalvi, Sara;Venditti, Giulia;Alfonso, Salvatore;Desideri, Nicoletta;Fernandez-Mene...
2019 ACS medicinal chemistry letters DOI: 10.1021/acsmedchemle... 245 views
10
Integrated structural modeling and super-resolution imaging resolve GPCR oligomers.
Fanelli, Francesca;Hanyaloglu, Aylin C;Jonas, Kim;
2020 progress in molecular biology and translational sc... DOI: S1877-1173(19)30202-... 247 views
11
Importance of asparagine-381 and arginine-487 for substrate recognition in CYP4Z1.
Du, Wei;Machalz, David;Yan, Qi;Sorensen, Erik J;Wolber, Gerhard;Bureik, Matthias;
2020 biochemical pharmacology DOI: S0006-2952(20)30071-... 373 views
12
Efflux -Mediated Resistance in Isolated from Patients with Healthcare Associated Infections.
Kishk, Rania M;Abdalla, Mohamed O;Hashish, Abdullah A;Nemr, Nader A;El Nahhas, Nihal;Alkahtani, Saad...
2020 Pathogens (Basel, Switzerland) DOI: E471 211 views
13
lead identification for the k-ras protein: virtual screening and combinatorial fragment-based approaches
;Pathan AAK;Panthi B;Khan Z;Koppula PR;Alanazi MS;Sachchidanand;Parine NR;Chourasia M
2016 jurnal tam 292 views
14
ribosome inactivating proteins from rosaceae
;Chenjing Shang;Pierre Rougé;Els J. M. Van Damme
2016 Journal of ethnopharmacology DOI: 10.3390/molecules210... 135 views
15
molecular motions as a drug target: mechanistic simulations of anthrax toxin edema factor function led to the discovery of novel allosteric inhibitors
;Arnaud Blondel;Daniel Ladant;Leandro Martínez;Élodie Laine;Thérèse Malliavin
2012 matec web of conferences DOI: 10.3390/toxins408058... 271 views
16
peptidebuilder: a simple python library to generate model peptides
;Matthew Z. Tien;Dariya K. Sydykova;Austin G. Meyer;Claus O. Wilke
2013 pediatrics DOI: 10.7717/peerj.80 181 views
17
rational drug design and synthesis of molecules targeting the angiotensin ii type 1 and type 2 receptors
;Tahsin F. Kellici;Andreas G. Tzakos;Thomas Mavromoustakos
2015 Journal of ethnopharmacology DOI: 10.3390/molecules200... 248 views
18
uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade
;Celeste Ferreira;Agnaldo Arroio;Daisy de Brito Rezende
2011 greece and rome DOI: 10.1590/S0100-404220... 231 views
19
molecular docking and structure-based drug design strategies
;Leonardo G. Ferreira;Ricardo N. dos Santos;Glaucius Oliva;Adriano D. Andricopulo
2015 Journal of ethnopharmacology DOI: 10.3390/molecules200... 218 views
20
estrutura e propriedades da difenil-4-amina sulfonato de sódio: um dopante de filmes condutores
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2006 greece and rome 161 views

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toxicity adme analgesic activity n-benzoylthiourea Docking in silico lipinski's rule nsaids mefenamic acid Machine learning intrinsically disordered protein molecular dynamics computer simulation non-linear dimension reduction sampling enhancement itraconazole cardiovirus encephalomyocarditis virus enterovirus pyrimethamine decision trees