| Year |
Citation |
Score |
| 2023 |
Moreira-Filho JT, Neves BJ, Cajas RA, Moraes J, Andrade CH. Artificial intelligence-guided approach for efficient virtual screening of hits against . Future Medicinal Chemistry. 15: 2033-2050. PMID 37937522 DOI: 10.4155/fmc-2023-0152 |
0.373 |
|
| 2023 |
de Oliveira AA, Carmo Silva LD, Neves BJ, Fiaia Costa VA, Muratov EN, Andrade CH, de Almeida Soares CM, Alves VM, Pereira M. Cheminformatics-driven discovery of hit compounds against spp. Future Medicinal Chemistry. PMID 37727967 DOI: 10.4155/fmc-2022-0288 |
0.647 |
|
| 2023 |
Lemos JM, Brito da Silva MF, Dos Santos Carvalho AM, Vicente Gil HP, Fiaia Costa VA, Andrade CH, Braga RC, Grellier P, Muratov EN, Charneau S, Moreira-Filho JT, Dourado Bastos IM, Neves BJ. Multitask learning-driven identification of novel antitrypanosomal compounds. Future Medicinal Chemistry. PMID 37701989 DOI: 10.4155/fmc-2023-0074 |
0.328 |
|
| 2022 |
Mottin M, de Paula Sousa BK, de Moraes Roso Mesquita NC, de Oliveira KIZ, Noske GD, Sartori GR, de Oliveira Albuquerque A, Urbina F, Puhl AC, Moreira-Filho JT, Souza GE, Guido RVC, Muratov E, Neves BJ, Martins da Silva JH, ... ... Andrade CH, et al. Discovery of New Zika Protease and Polymerase Inhibitors through the Open Science Collaboration Project OpenZika. Journal of Chemical Information and Modeling. PMID 36239304 DOI: 10.1021/acs.jcim.2c00596 |
0.331 |
|
| 2022 |
Borba JVB, Alves VM, Braga RC, Korn DR, Overdahl K, Silva AC, Hall SUS, Overdahl E, Kleinstreuer N, Strickland J, Allen D, Andrade CH, Muratov EN, Tropsha A. STopTox: An Alternative to Animal Testing for Acute Systemic and Topical Toxicity. Environmental Health Perspectives. 130: 27012. PMID 35192406 DOI: 10.1289/EHP9341 |
0.657 |
|
| 2021 |
Silva AC, Borba JVVB, Alves VM, Hall SUS, Furnham N, Kleinstreuer N, Muratov E, Tropsha A, Andrade CH. Novel computational models offer alternatives to animal testing for assessing eye irritation and corrosion potential of chemicals. Artificial Intelligence in the Life Sciences. 1. PMID 35935266 DOI: 10.1016/j.ailsci.2021.100028 |
0.694 |
|
| 2021 |
Mansouri K, Karmaus AL, Fitzpatrick J, Patlewicz G, Pradeep P, Alberga D, Alepee N, Allen TEH, Allen D, Alves VM, Andrade CH, Auernhammer TR, Ballabio D, Bell S, Benfenati E, et al. Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite. Environmental Health Perspectives. 129: 109001. PMID 34647794 DOI: 10.1289/EHP10369 |
0.658 |
|
| 2021 |
Mansouri K, Karmaus A, Fitzpatrick J, Patlewicz G, Pradeep P, Alberga D, Alepee N, Allen TEH, Allen D, Alves VM, Andrade CH, Auernhammer TR, Ballabio D, Bell S, Benfenati E, et al. Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite. Environmental Health Perspectives. 129: 79001. PMID 34242083 DOI: 10.1289/EHP9883 |
0.658 |
|
| 2021 |
Mansouri K, Karmaus AL, Fitzpatrick J, Patlewicz G, Pradeep P, Alberga D, Alepee N, Allen TEH, Allen D, Alves VM, Andrade CH, Auernhammer TR, Ballabio D, Bell S, Benfenati E, et al. CATMoS: Collaborative Acute Toxicity Modeling Suite. Environmental Health Perspectives. 129: 47013. PMID 33929906 DOI: 10.1289/EHP8495 |
0.682 |
|
| 2021 |
Ferreira LT, Borba JVB, Moreira-Filho JT, Rimoldi A, Andrade CH, Costa FTM. QSAR-Based Virtual Screening of Natural Products Database for Identification of Potent Antimalarial Hits. Biomolecules. 11. PMID 33808643 DOI: 10.3390/biom11030459 |
0.344 |
|
| 2021 |
Lima CS, Mottin M, de Assis LR, Mesquita NCMR, Sousa BKP, Coimbra LD, Santos KB, Zorn KM, Guido RVC, Ekins S, Marques RE, Proença-Modena JL, Oliva G, Andrade CH, Regasini LO. Flavonoids from Pterogyne nitens as Zika virus NS2B-NS3 protease inhibitors. Bioorganic Chemistry. 109: 104719. PMID 33636437 DOI: 10.1016/j.bioorg.2021.104719 |
0.307 |
|
| 2020 |
Borba J, Braga RC, Alves VM, Muratov EN, Kleinstreuer NC, Tropsha A, Andrade CH. Pred-Skin: A web portal for accurate prediction of human skin sensitizers. Chemical Research in Toxicology. PMID 32673477 DOI: 10.1021/Acs.Chemrestox.0C00186 |
0.702 |
|
| 2020 |
de Souza Neto LR, Moreira-Filho JT, Neves BJ, Maidana RLBR, Guimarães ACR, Furnham N, Andrade CH, Silva FP. Strategies to Support Fragment-to-Lead Optimization in Drug Discovery. Frontiers in Chemistry. 8: 93. PMID 32133344 DOI: 10.3389/Fchem.2020.00093 |
0.331 |
|
| 2020 |
Mansouri K, Kleinstreuer N, Abdelaziz AM, Alberga D, Alves VM, Andersson PL, Andrade CH, Bai F, Balabin I, Ballabio D, Benfenati E, Bhhatarai B, Boyer S, Chen J, Consonni V, et al. CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity. Environmental Health Perspectives. 128: 27002. PMID 32074470 DOI: 10.1289/Ehp5580 |
0.643 |
|
| 2020 |
Neves BJ, Braga RC, Alves VM, Lima MNN, Cassiano GC, Muratov EN, Costa FTM, Andrade CH. Deep Learning-driven research for drug discovery: Tackling Malaria. Plos Computational Biology. 16: e1007025. PMID 32069285 DOI: 10.1371/journal.pcbi.1007025 |
0.684 |
|
| 2019 |
Neves BJ, Agnes JP, Gomes MDN, Henriques Donza MR, Gonçalves RM, Delgobo M, Ribeiro de Souza Neto L, Senger MR, Silva-Junior FP, Ferreira SB, Zanotto-Filho A, Andrade CH. Efficient identification of novel anti-glioma lead compounds by machine learning models. European Journal of Medicinal Chemistry. 189: 111981. PMID 31978780 DOI: 10.1016/J.Ejmech.2019.111981 |
0.33 |
|
| 2019 |
Lima MN, Neves BJ, Cassiano GC, Gomes MN, Tomaz KC, Ferreira LT, Tavella TA, Calit J, Bargieri DY, Muratov EN, Costa FT, Andrade CH. Chalcones as a basis for computer-aided drug design: innovative approaches to tackle malaria. Future Medicinal Chemistry. PMID 31556721 DOI: 10.4155/fmc-2018-0255 |
0.33 |
|
| 2019 |
Dantas RF, Evangelista TCS, Neves BJ, Senger MR, Andrade CH, Ferreira SB, Silva-Junior FP. Dealing with frequent hitters in drug discovery: a multidisciplinary view on the issue of filtering compounds on biological screenings. Expert Opinion On Drug Discovery. 1-14. PMID 31416369 DOI: 10.1080/17460441.2019.1654453 |
0.312 |
|
| 2019 |
Alves VM, Hwang D, Muratov E, Sokolsky-Papkov M, Varlamova E, Vinod N, Lim C, Andrade CH, Tropsha A, Kabanov A. Cheminformatics-driven discovery of polymeric micelle formulations for poorly soluble drugs. Science Advances. 5: eaav9784. PMID 31249867 DOI: 10.1126/Sciadv.Aav9784 |
0.649 |
|
| 2019 |
de Oliveira AA, Neves BJ, Silva LDC, Soares CMA, Andrade CH, Pereira M. Drug Repurposing for Paracoccidioidomycosis Through a Computational Chemogenomics Framework. Frontiers in Microbiology. 10: 1301. PMID 31244810 DOI: 10.3389/fmicb.2019.01301 |
0.309 |
|
| 2019 |
Alves VM, Borba J, Capuzzi SJ, Muratov E, Andrade CH, Rusyn I, Tropsha A. Oy Vey! A Comment on "Machine Learning of Toxicological Big Data Enables Read-Across Structure Activity Relationships Outperforming Animal Test Reproducibility". Toxicological Sciences : An Official Journal of the Society of Toxicology. 167: 3-4. PMID 30500930 DOI: 10.1093/Toxsci/Kfy286 |
0.601 |
|
| 2018 |
Melo-Filho CC, Braga RC, Muratov EN, Franco CH, Moraes CB, Freitas-Junior LH, Andrade CH. Discovery of new potent hits against intracellular Trypanosoma cruzi by QSAR-based virtual screening. European Journal of Medicinal Chemistry. 163: 649-659. PMID 30562700 DOI: 10.1016/j.ejmech.2018.11.062 |
0.341 |
|
| 2018 |
Neves BJ, Braga RC, Melo-Filho CC, Moreira-Filho JT, Muratov EN, Andrade CH. QSAR-Based Virtual Screening: Advances and Applications in Drug Discovery. Frontiers in Pharmacology. 9: 1275. PMID 30524275 DOI: 10.3389/fphar.2018.01275 |
0.398 |
|
| 2018 |
Low Y, Alves VM, Fourches D, Sedykh A, Andrade CH, Muratov EN, Rusyn I, Tropsha A. Chemistry-Wide Association Studies (CWAS): A Novel Framework for Identifying and Interpreting Structure-Activity Relationships. Journal of Chemical Information and Modeling. PMID 30376324 DOI: 10.1021/Acs.Jcim.8B00450 |
0.687 |
|
| 2018 |
Alves VM, Golbraikh A, Capuzzi SJ, Liu K, Lam WI, Korn D, Pozefsky D, Andrade CH, Muratov EN, Tropsha A. Multi-Descriptor Read Across (MuDRA): a simple and transparent approach for developing accurate QSAR models. Journal of Chemical Information and Modeling. PMID 29809005 DOI: 10.1021/Acs.Jcim.8B00124 |
0.702 |
|
| 2018 |
Lima MNN, Melo-Filho CC, Cassiano GC, Neves BJ, Alves VM, Braga RC, Cravo PVL, Muratov EN, Calit J, Bargieri DY, Costa FTM, Andrade CH. QSAR-Driven Design and Discovery of Novel Compounds With Antiplasmodial and Transmission Blocking Activities. Frontiers in Pharmacology. 9: 146. PMID 29559909 DOI: 10.3389/fphar.2018.00146 |
0.66 |
|
| 2018 |
Andrade CH, Neves BJ, Melo-Filho CC, Rodrigues J, Silva DC, Braga RC, Cravo PVL. In Silico Chemogenomics Drug Repositioning Strategies for Neglected Tropical Diseases. Current Medicinal Chemistry. PMID 29521204 DOI: 10.2174/0929867325666180309114824 |
0.303 |
|
| 2017 |
Braga RC, Alves VM, Muratov EN, Strickland J, Kleinstreuer NC, Tropsha A, Andrade CH. Pred-Skin: a fast and reliable web app to assess skin sensitization effect of chemicals. Journal of Chemical Information and Modeling. PMID 28459556 DOI: 10.1021/acs.jcim.7b00194 |
0.704 |
|
| 2017 |
Alves VM, Muratov EN, Zakharov A, Muratov NN, Andrade CH, Tropsha A. Chemical toxicity prediction for major classes of industrial chemicals: Is it possible to develop universal models covering cosmetics, drugs, and pesticides? Food and Chemical Toxicology : An International Journal Published For the British Industrial Biological Research Association. PMID 28412406 DOI: 10.1016/J.Fct.2017.04.008 |
0.722 |
|
| 2016 |
Alves VM, Capuzzi SJ, Muratov E, Braga RC, Thornton T, Fourches D, Strickland J, Kleinstreuer N, Andrade CH, Tropsha A. QSAR models of human data can enrich or replace LLNA testing for human skin sensitization. Green Chemistry : An International Journal and Green Chemistry Resource : Gc. 18: 6501-6515. PMID 28630595 DOI: 10.1039/C6Gc01836J |
0.71 |
|
| 2016 |
Alves V, Muratov E, Capuzzi S, Politi R, Low Y, Braga R, Zakharov AV, Sedykh A, Mokshyna E, Farag S, Andrade C, Kuz'min V, Fourches D, Tropsha A. Alarms about structural alerts. Green Chemistry : An International Journal and Green Chemistry Resource : Gc. 18: 4348-4360. PMID 28503093 DOI: 10.1039/C6Gc01492E |
0.702 |
|
| 2016 |
Neves BJ, Dantas RF, Senger MR, Melo-Filho CC, Valente WC, de Almeida AC, Lima EF, Rezende-Neto JM, Paveley RA, Furnham N, Muratov EN, Kamentsky L, Carpenter AE, Braga RC, Junior FP, ... Andrade CH, et al. Discovery of New Anti-Schistosomal Hits by Integration of QSAR-Based Virtual Screening and High Content Screening. Journal of Medicinal Chemistry. PMID 27396732 DOI: 10.1021/Acs.Jmedchem.5B02038 |
0.318 |
|
| 2016 |
Melo-Filho CC, Dantas RF, Braga RC, Neves BJ, Senger MR, Valente WC, Rezende-Neto JM, Chaves WT, Muratov EN, Paveley RA, Furnham N, Kamentsky L, Carpenter AE, Junior FP, Andrade CH. QSAR-Driven Discovery of Novel Chemical Scaffolds Active Against Schistosoma mansoni. Journal of Chemical Information and Modeling. PMID 27253773 DOI: 10.1021/Acs.Jcim.6B00055 |
0.37 |
|
| 2015 |
Braga RC, Alves VM, Silva MF, Muratov E, Fourches D, Lião LM, Tropsha A, Andrade CH. Pred-hERG: A Novel web-Accessible Computational Tool for Predicting Cardiac Toxicity. Molecular Informatics. 34: 698-701. PMID 27490970 DOI: 10.1002/Minf.201500040 |
0.676 |
|
| 2015 |
Alves VM, Muratov E, Fourches D, Strickland J, Kleinstreuer N, Andrade CH, Tropsha A. Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds. Toxicology and Applied Pharmacology. 284: 262-72. PMID 25560674 DOI: 10.1016/J.Taap.2014.12.014 |
0.714 |
|
| 2015 |
Alves VM, Muratov E, Fourches D, Strickland J, Kleinstreuer N, Andrade CH, Tropsha A. Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization. Toxicology and Applied Pharmacology. 284: 273-80. PMID 25560673 DOI: 10.1016/J.Taap.2014.12.013 |
0.661 |
|
| 2015 |
Braga RC, Alves VM, Silva AC, Nascimento MN, Silva FC, Liao LM, Andrade CH. Virtual screening strategies in medicinal chemistry: the state of the art and current challenges. Current Topics in Medicinal Chemistry. 14: 1899-912. PMID 25262801 DOI: 10.2174/1568026614666140929120749 |
0.647 |
|
| 2015 |
Melo-Filho CC, Braga RC, Andrade CH. 3D-QSAR approaches in drug design: perspectives to generate reliable CoMFA models. Current Computer-Aided Drug Design. 10: 148-59. PMID 24724896 DOI: 10.2174/1573409910666140410111043 |
0.359 |
|
| 2014 |
Braga RC, Alves VM, Silva MF, Muratov E, Fourches D, Tropsha A, Andrade CH. Tuning HERG out: antitarget QSAR models for drug development. Current Topics in Medicinal Chemistry. 14: 1399-415. PMID 24805060 DOI: 10.2174/1568026614666140506124442 |
0.702 |
|
| 2012 |
Bueno RV, Toledo NR, Neves BJ, Braga RC, Andrade CH. Structural and chemical basis for enhanced affinity to a series of mycobacterial thymidine monophosphate kinase inhibitors: fragment-based QSAR and QM/MM docking studies. Journal of Molecular Modeling. 19: 179-92. PMID 22846924 DOI: 10.1007/s00894-012-1527-8 |
0.358 |
|
| 2011 |
Braga RC, Alves VM, Fraga CA, Barreiro EJ, de Oliveira V, Andrade CH. Combination of docking, molecular dynamics and quantum mechanical calculations for metabolism prediction of 3,4-methylenedioxybenzoyl-2-thienylhydrazone. Journal of Molecular Modeling. 18: 2065-78. PMID 21901409 DOI: 10.1007/s00894-011-1219-9 |
0.643 |
|
| 2010 |
Carneiro EO, Andrade CH, Braga RC, Tôrres AC, Alves RO, Lião LM, Fraga CA, Barreiro EJ, de Oliveira V. Structure-based prediction and biosynthesis of the major mammalian metabolite of the cardioactive prototype LASSBio-294. Bioorganic & Medicinal Chemistry Letters. 20: 3734-6. PMID 20488703 DOI: 10.1016/j.bmcl.2010.04.073 |
0.309 |
|
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