cran: ROCS | Projects | Ecosyste.ms: Papers

10.3390/molecules25030491

Innovative Three-Step Microwave-Promoted Synthesis of N-Propargyltetrahydroquinoline and 1,2,3-Triazole Derivatives as a Potential Factor Xa (FXa) Inhibitors: Drug Design, Synthesis, and Biological Evaluation
Cited by: 15
Author(s): Fabián Santana-Romo, Carlos F. Lagos, Yorley Duarte, Francisco Castillo, Yanina Moglie, Miguel A. Maestro, Nitin Charbe, Flavia Zacconi
Software Mentions: 1
Published: almost 5 years ago

10.1002/minf.202000171

Cheminformatics in Natural Product‐based Drug Discovery
Cited by: 67
Author(s): Chen Ya, Johannes Kirchmair
Software Mentions: 1
Published: about 4 years ago

10.7717/peerj.2757

Discovery of novel inhibitors disrupting HIF-1<i>α</i>/von Hippel–Lindau interaction through shape-based screening and cascade docking
Cited by: 8
Author(s): Xiangdong Xue, Ning-Yi Zhao, Haitao Yu, Yuan Sun, Kang Chen, Qiong-Bin Huang, Haopeng Sun, Xiaolong Wang, Nian‐Guang Li
Software Mentions: 1
Published: almost 8 years ago

10.7717/peerj.4206

Identification by shape-based virtual screening and evaluation of new tyrosinase inhibitors
Cited by: 13
Author(s): Qi Li, Hongyu Yang, Jun Mo, Yao Chen, Yue Wu, Kang Chen, Yuan Sun, Haopeng Sun
Software Mentions: 1
Published: almost 7 years ago

10.3390/ph12020061

Hierarchical Virtual Screening of Potential Insectides Inhibitors of Acetylcholinesterase and Juvenile Hormone from Temephos
Cited by: 17
Author(s): Glauber Vilhena da Costa, Elenilze F B Ferreira, Ryan da Silva Ramos, Luciane B da Silva, Ester M. F. De Sá, Alicia K P da Silva, Cássio M. Lobato, Raimundo Nonato Picanço Souto, Carlos Henrique T. de P. da Silva, Leonardo Bruno Federico, Joaquín M C Rosa, Cleydson Breno Rodrigues dos Santos
Software Mentions: 1
Published: over 5 years ago

10.1371/journal.pcbi.1004081

Selectivity by Small-Molecule Inhibitors of Protein Interactions Can Be Driven by Protein Surface Fluctuations
Cited by: 23
Author(s): David K. Johnson, John Karanicolas
Software Mentions: 1
Published: almost 10 years ago

10.1371/journal.pntd.0002370

Non-peptidic Cruzain Inhibitors with Trypanocidal Activity Discovered by Virtual Screening and In Vitro Assay
Cited by: 63
Author(s): Hélton José Wiggers, Jansle Vieira Rocha, William Borges Fernandes, Renata Sesti-Costa, Zumira Aparecida Carneiro, Juliana Cheleski, Albérico Borges Ferreira da Silva, Luiz Juliano, Maria Helena S. Cezari, João Silva, James H. McKerrow, Carlos Alberto Montanari
Software Mentions: 1
Published: over 11 years ago

10.1371/journal.pone.0121424

Structure- and Ligand-Based Virtual Screening Identifies New Scaffolds for Inhibitors of the Oncoprotein MDM2
Cited by: 12
Author(s): Douglas R. Houston, Li Hsuan Yen, S. Pettit, Malcolm D. Walkinshaw
Software Mentions: 1
Published: over 9 years ago

10.1371/journal.pone.0142182

Novel Activities of Select NSAID R-Enantiomers against Rac1 and Cdc42 GTPases
Cited by: 36
Author(s): Tudor I. Oprea, Larry A. Sklar, Jacob O. Agola, Yi Guo, Melina Silberberg, Joshua Roxby, Anna Vestling, Elsa Romero, Zurab Surviladze, Cristina Murray‐Krezan, Anna Waller, Oleg Ursu, Laurie G. Hudson, Angela Wandinger‐Ness
Software Mentions: 1
Published: about 9 years ago

10.1371/journal.pone.0029444

Structure of S. aureus HPPK and the Discovery of a New Substrate Site Inhibitor
Cited by: 24
Author(s): Sandeep Chhabra, Olan Dolezal, Brett M. Collins, Janet Newman, Jamie S. Simpson, Ian Macreadie, Ross T. Fernley, Thomas S. Peat, James Swarbrick
Software Mentions: 1
Published: almost 13 years ago

10.1371/journal.pone.0243855

The ubiquinone synthesis pathway is a promising drug target for Chagas disease
Cited by: 6
Author(s): Takeshi Nara, Yukari Nakagawa, Keiko Tsuganezawa, Hitomi Yuki, Katsuhiko Sekimata, Hiroo Koyama, Naoko Ogawa, Teruki Honma, Mikako Shirouzu, Takehiro Fukami, Yuichi Matsuo, Daniel Ken Inaoka, Kiyoshi Kita, Akiko Tanaka
Software Mentions: 1
Published: almost 4 years ago

10.1371/journal.pone.0164585

Biological Activity of Coumarin Derivatives as Anti-Leishmanial Agents
Cited by: 34
Author(s): Vineetha Mandlik, Sohan Patil, Ramanamurthy Bopanna, Sudipta Basu, Shailza Singh
Software Mentions: 1
Published: about 8 years ago

10.1371/journal.pone.0045964

Fragment-Hopping-Based Discovery of a Novel Chemical Series of Proto-Oncogene PIM-1 Kinase Inhibitors
Cited by: 18
Author(s): Gustavo Saluste, María I. Albarrán, Rosa Álvarez, Obdulia Rabal, Miguel A. Ortega, Carmen Blanco, Guido Kurz, Antonio Salgado, Paolo Pevarello, James R. Bischoff, Joaquı́n Pastor, Julen Oyarzábal
Software Mentions: 1
Published: about 12 years ago

10.1371/journal.pone.0205175

Discovery of novel multidrug resistance protein 4 (MRP4) inhibitors as active agents reducing resistance to anticancer drug 6-Mercaptopurine (6-MP) by structure and ligand-based virtual screening
Cited by: 14
Author(s): Chen Ya, Xiaocong Yuan, Zhangping Xiao, Hongwei Jin, Liangren Zhang, Zhenming Liu
Software Mentions: 1
Published: about 6 years ago

10.1016/j.chembiol.2017.08.011

Boron-Based Inhibitors of the NLRP3 Inflammasome
Cited by: 72
Author(s): Alex G. Baldwin, Jack Rivers-Auty, Michael J. Daniels, Charles A. White, Carl H. Schwalbe, Tom Schilling, Halah Hammadi, Panichakorn Jaiyong, Nicholas G. Spencer, Hazel England, Nadia Luheshi, Manikandan Kadirvel, Catherine B. Lawrence, Nancy J. Rothwell, Michael K. Harte, Richard A. Bryce, Stuart M. Allan, Claudia Eder, Sally Freeman, David Brough
Software Mentions: 1
Published: about 7 years ago

10.1002/cmdc.201100278

Optimisation of the Anti-Trypanosoma brucei Activity of the Opioid Agonist U50488
Cited by: 6
Author(s): Victoria Smith, Laura A. T. Cleghorn, Andrew Woodland, Daniel Spinks, Irene Hallyburton, Iain T. Collie, N. Yi Mok, Suzanne Norval, Ruth Brenk, Alan H. Fairlamb, Julie A. Frearson, Kevin D. Read, Ian H. Gilbert, Paul G. Wyatt
Software Mentions: 1
Published: over 13 years ago

10.1186/1878-5085-5-S1-A122

Evaluating the effectiveness of structural and metabolic tooth enamel reparation by magnesium-calcium remineralizing complex
Cited by: 6
Author(s): Anatoly A. Kunin, И. А. Беленова, Tatyana V Kupets
Software Mentions: 1
Published: almost 11 years ago

10.3389/fcimb.2021.657257

Repurposing Carvedilol as a Novel Inhibitor of the Trypanosoma cruzi Autophagy Flux That Affects Parasite Replication and Survival
Cited by: 6
Author(s): Cynthia Vanesa Rivero, Santiago Martínez, Paul Novick, Juan Agustín Cueto, Betiana Nebaí Salassa, María Cristina Vanrell, Xiaomo Li, Carlos Labriola, Luis Mariano Polo, David M. Engman, Joachim Clos, Patricia Silvia Romano
Software Mentions: 1
Published: over 3 years ago

10.3389/fchem.2018.00242

In Silico Workflow for the Discovery of Natural Products Activating the G Protein-Coupled Bile Acid Receptor 1
Cited by: 16
Author(s): Benjamin Kirchweger, Jadel M. Kratz, Angela Ladurner, Ulrike Grienke, Thierry Langer, Verena M. Dirsch, Judith M. Rollinger
Software Mentions: 1
Published: over 6 years ago

10.3389/fchem.2019.00773

Integrative Multi-Kinase Approach for the Identification of Potent Antiplasmodial Hits
Cited by: 18
Author(s): Marília N. N. Lima, Gustavo Capatti Cassiano, Kaira Cristina Peralis Tomaz, Arthur C. Silva, Bruna K. P. Sousa, Letícia Tiburcio Ferreira, Tatyana Almeida Tavella, Juliana Calit, Daniel Youssef Bargieri, Bruno J. Neves, Fábio Trindade Maranhão Costa, Carolina Horta Andrade
Software Mentions: 1
Published: about 5 years ago

10.3389/fchem.2020.608030

Discovery of Diaryl Ether Substituted Tetrahydrophthalazinones as TbrPDEB1 Inhibitors Following Structure-Based Virtual Screening
Cited by: 5
Author(s): Erik de Heuvel, Albert J. Kooistra, Ewald Edink, Sjors van Klaveren, Jeffrey Stuijt, Tiffany van der Meer, Payman Sadek, Dorien Mabille, Guy Caljon, Louis Maes, Marco Siderius, Iwan J. P. de Esch, Geert Jan Sterk, Rob Leurs
Software Mentions: 1
Published: almost 4 years ago

10.3389/fchem.2019.00701

Teaching an Old Dog New Tricks: Strategies That Improve Early Recognition in Similarity-Based Virtual Screening
Cited by: 2
Author(s): Ruifeng Liu, Mohamed Diwan M. AbdulHameed, Anders Wallqvist
Software Mentions: 1
Published: about 5 years ago

10.3389/fchem.2018.00229

Conformational Sampling of Small Molecules With iCon: Performance Assessment in Comparison With OMEGA
Cited by: 39
Author(s): Giulio Poli, Thomas Seidel, Thierry Langer
Software Mentions: 1
Published: over 6 years ago

10.3389/fchem.2018.00315

Advances in the Development of Shape Similarity Methods and Their Application in Drug Discovery
Cited by: 90
Author(s): Ashutosh Kumar, Kam Y. J. Zhang
Software Mentions: 1
Published: over 6 years ago

10.4155/fmc-2020-0165

Ligand and structure-based virtual screening applied to the SARS-CoV-2 main protease: an <i>in silico</i> repurposing study
Cited by: 64
Author(s): Witor Ribeiro Ferraz, Renan Augusto Gomes, Andre Luis S Novaes, Gustavo Henrique Goulart Trossini
Software Mentions: 1
Published: about 4 years ago

Ecosyste.ms: Papers

Projects: cran: ROCS

Papers Mentioning ROCS 125