Citations

Molecular medicinal insights into scaffold hopping-based drug discovery success

Drug Discovery Today | 2024

Ayan Acharya, Mukul Yadav, Mithilesh Nagpure, Sanathanalaxmi Kumaresan, Sankar K. Guchhait

Integrated computational approaches for designing potent pyrimidine-based CDK9 inhibitors: 3D-QSAR, docking, and molecular dynamics simulations

Computational Biology and Chemistry | 2023

Iffat Habib, Tahir Ali Chohan, Talha Ali Chohan, Fakhra Batool, Umair Khurshid, Anjum Khursheed, Ali Raza, Mukhtar Ansari, Arshad Hussain, Sirajudheen Anwar, Nasser A. Awadh Ali, Hammad Saleem

In Silico Identification of Novel Derivatives of Rifampicin Targeting Ribonuclease VapC2 of M. tuberculosis H37Rv: Rifampicin Derivatives Target VapC2 of Mtb H37Rv

Molecules | 2023

Maurya, S., Jain, A., Rehman, M.T., Hakamy, A., Bantun, F., AlAjmi, M.F., Singh, V., Zehra, A., Khan, F., Haque, S., Mishra,

Rational designing of quinazolin-4(3H)-one based ALR2 inhibitors: Synthesis and biological evaluation

Journal of Molecular Structure | 2022

Priyanka Bhandu, Himanshu Verma, Manmeet Singh, Manoj Kumar, Gera Narendra, Shalki Choudhary, Pankaj Kumar Singh, Om Silakari

Application of Molecular-Modeling, Scaffold-Hopping, and Bioisosteric Approaches to the Discovery of New Heterocyclic Picolinamides

J. Agric. Food Chem. | 2022

Victoria Jackson,* Linda Jordan, Ryan N. Burgin, Oliver J. S. McGaw, Calum W. Muir, and Victor Ceban

Estrogenic Activity of Tetrazole Derivatives Bearing Bisphenol Structures: Computational Studies, Synthesis, and In Vitro Assessment

Journal of Chemical Information and Modeling | 2022

Umesh B. Gadgoli, Sunil Kumar Y.C., Deepak Kumar, Ms. Maya Pai, Sravani Pulya, Balaram Ghosh, and Onkar Prakash Kulkarni

Exploring disordered loops in DprE1 provides a functional site to combat drug-resistance in Mycobacterium strains

European Journal of Medicinal Chemistry | 2022

Jiyuan Liu, Huanqin Dai, Bo Wang, Hongwei Liu, ZhenTian, Yalin Zhang

Guided rational design with scaffold hopping leading to novel histamine H3 receptor ligands

Bioorganic Chemistry | 2021

Nakisa Ghamari, Saeed Kouhi Hargelan, Aleksandra Zivkovic, Luisa Leitzbach, Siavoush Dastmalchi, Holger Stark, Maryam Hamzeh-Mivehroud

Side chain virtual screening of matched molecular pairs: a PDB-wide and ChEMBL-wide analysis

Journal of Computer-Aided Molecular Design | 2020

Matthew P. Baumgartner, David A. Evans

In Silico Screening for Novel Leucine Aminopeptidase Inhibitors with 3,4-Dihydroisoquinoline Scaffold

Molecules | 2020

Joanna Ziemska, Jolanta Solecka, Małgorzata Jarończyk

Bioisosteric Replacement as a Tool in Anti-HIV Drug Design

Pharmaceuticals | 2020

Alexej Dick, Simon Cocklin

Development of new HO-1 inhibitors by a thorough scaffold-hopping analysis

Bioorganic Chemistry | 2019

Giuseppe Floresta, Valeria Pittalà, Valeria Sorrenti, Giuseppe Romeo, Loredana Salerno, AntonioRescifina

Field-Based Affinity Optimization of a Novel Azabicyclohexane Scaffold HIV-1 Entry Inhibitor

Molecules | 2019

Megan E. Meuser, Adel A. Rashad, Gabriel Ozorowski, Alexej Dick, Andrew B. Ward, Simon Cocklin

Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS–SOS1 interaction

PNAS | 2019

Roman C. Hillig, Brice Sautier, Jens Schroeder, Dieter Moosmayer, André Hilpmann, Christian M. Stegmann, Nicolas D. Werbeck, Hans Briem, Ulf Boemer, Joerg Weiske, Volker Badock, Julia Mastouri, Kirstin Petersen, Gerhard Siemeister, Jan D. Kahmann, Dennis Wegener, Niels Böhnke, Knut Eis, Keith Graham, Lars Wortmann, Franz von Nussbaum, and Benjamin Bader

Discovery of High-Affinity Cannabinoid Receptors Ligands through a 3D-QSAR Ushered by Scaffold-Hopping Analysis

Molecules | 2018

Giuseppe Floresta, Orapan Apirakkan, Antonio Rescifina, and Vincenzo Abbate

Application of Virtual Screening to the Identification of New LpxC Inhibitor Chemotypes, Oxazolidinone and Isoxazoline

J. Med. Chem. | 2018

Patrick S. Lee, Guillaume Lapointe, Ann Marie Madera, Robert L. Simmons, Wenjian Xu, Aregahegn Yifru, Meiliana Tjandra, Subramanian Karur, Alice Rico, Katherine Thompson, Jade Bojkovic, Lili Xie, Kyoko Uehara, Amy Liu, Wei Shu, Cornelia Bellamacina, David McKenney, Laura Morris, George R. Tonn, Colin Osborne, Bret M. Benton, Laura McDowell, Jiping Fu, Zachary K. Sweeney

Exploring Modifications of an HIV-1 Capsid Inhibitor: Design, Synthesis, and Mechanism of Action

Journal of Drug Design and Research | 2018

Jimmy P. Xu, Ashwanth C. Francis, Megan E. Meuser, Marie Mankowski, Roger G. Ptak, Adel A. Rashad, Gregory B. Melikyan, and Simon Cocklin

Structure-activity relationship of new antimalarial 1-aryl-3-susbtituted propanol derivatives: Synthesis, preliminary toxicity profiling, parasite life cycle stage studies, target exploration, and tar

European Journal of Medicinal Chemistry | 2018

MiguelQuiliano, AdrianaPabón, ErnestMoles, LeonardoBonilla-Ramirez, IsabelleFabing, Kim Y.Fong, Diego A.Nieto-Aco, David W.Wright, Juan C.Pizarro, ArianeVettorazzi, AdelaLópez de Cerain, EricDeharo, XavierFernández-Busquets, GiovannyGaravito, IgnacioAldana, SilviaGaliano

Field template-based design and biological evaluation of new sphingosine kinase 1 inhibitors

Breast Cancer Research Treatment | 2018

Heba Alshaker, Shyam Srivats, Danielle Monteil, Qi Wang, Caroline M R Low, Dmitri Pchejetski

Identification of Potentially Potent Heme Oxygenase 1 Inhibitors through 3D‐QSAR Coupled to Scaffold‐Hopping Analysis

ChemMedChem | 2018

Dr. Giuseppe Floresta, Dr. Emanuele Amata, Dr. Maria Dichiara, Prof. Agostino Marrazzo, Pof. Loredana Salerno, Prof. Giuseppe Romeo, Prof. Orazio Prezzavento, Dr. Valeria Pittalà, Prof. Antonio Rescifina

Kinetic Characterization of Novel HIV-1 Entry Inhibitors: Discovery of a Relationship between Off-Rate and Potency

Molecules | 2018

Megan E. Meuser, Michael B. Murphy, Adel A. Rashad, Simon Cocklin

Development and evaluation of 4-(pyrrolidin-3-yl)benzonitrile derivatives as inhibitors of lysine specific demethylase 1

Bioorganic & Medicinal Chemistry Letters | 2017

Daniel P. Mould, Ulf Bremberg, Allan M. Jordan, Matthis Geitmann, Alison E. McGonagle, Tim C.P. Somervaille, Gary J. Spencer, Donald J. Ogilvie

Development of (4-Cyanophenyl)glycine Derivatives as Reversible Inhibitors of Lysine Specific Demethylase 1

Journal of Medicinal Chemistry | 2017

Daniel P. Mould, Cristina Alli, Ulf Bremberg, Sharon Cartic, Allan M. Jordan, Matthis Geitmann, Alba Maiques-Diaz, Alison E McGonagle, Tim C. P. Somervaille, Gary J. Spencer, Fabrice Turlais, and Donald J. Ogilvie

Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors

Journal of Medicinal Chemistry | 2017

Le Wang, John K. Pratt, Todd Soltwedel, George S. Sheppard, Steven D. Fidanze, Dachun Liu, Lisa A. Hasvold, Robert A. Mantei, James H. Holms, William J. McClellan, Michael D. Wendt, Carol Wada, Robin Frey, T. Matthew Hansen, Robert Hubbard, Chang H. Park, Leiming Li, Terrance J. Magoc, Daniel H. Albert, Xiaoyu Lin, Scott E. Warder, Peter Kovar, Xiaoli Huang, Denise Wilcox, Rongqi Wang, Ganesh Rajaraman, Andrew M. Petros, Charles W. Hutchins, Sanjay C. Panchal, Chaohong Sun, Steven W. Elmore, Yu Shen, Warren M. Kati, and Keith F. McDaniel

Strategies in the Search for New Lead Compounds or Original Working Hypotheses

The Practice of Medicinal Chemistry | 2015

Camille G. Wermuth, Bruno Villoutreix, Serge Grisoni, Anne Olivier, Jean-Philippe Rocher

Core chemotype diversification in the HIV-1 entry inhibitor class using field-based bioisosteric replacement

Bioorg Med Chem Lett. 2016 Jan 1;26(1):228-34. doi: 10.1016/j.bmcl.2015.10.080. Epub | 2015

Tuyishime M, Lawrence R, Cocklin S.

Scaffold Hopping in Medicinal Chemistry

Wiley | 2013

Brown, Nathan

Toxoflavins and Deazaflavins as the First Reported Selective Small Molecule Inhibitors of Tyrosyl-DNA Phosphodiesterase II

J Med Chem 2013, 56, 6352 | 2013

Ali Raoof, Paul Depledge, Niall M. Hamilton, Nicola S. Hamilton, James R. Hitchin, Gemma V. Hopkins, Allan M. Jordan, Laura A. Maguire, Alison E. McGonagle, Daniel P. Mould, Mathew Rushbrooke, Helen F. Small, Kate M. Smith, Graeme J. Thomson, Fabrice Turlais, Ian D. Waddell, Bohdan Waszkowycz, Amanda J. Watson, Donald J. Ogilvie

Cresset Software Helps Create New Ideas to Suggest New Chemistry or to Overcome Existing Patents

Molecular Fields in Ligand Discovery | 2013

Paul J. Gane and A. W. Edith Chan

Bioisosteric Replacements for the Neurokinin 1 Receptor (NK1R)

Scaffold Hopping in Medicinal Chemistry | 2013

Nathan Brown

Computational methods for scaffold hopping

WIREs Comput Mol Sci 2012. doi: 10.102/wcms.1106 | 2012

Ansgar Schuffenhauer

Scaffold Hopping with Molecular Field Points: Identification of a CCK2 Receptor Pharmacophore and its Use in the Design of a Prototypical Series of Pyrrole- and Imidazole-Based CCK2 Antagonists

J. Med. Chem., 48, 6790-6802 | 2005

Low, C. M. R.; Buck, I. M.; Cooke, T.; Cushnir, J. R.; Kalindjian, S. B.; Kotecha, A.; Pether, M. J.; Shankley, N. P.; Vinter, J. G.; Wright, L.

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Field-Based Affinity Optimization of a Novel Azabicyclohexane Scaffold HIV-1 Entry Inhibitor

Citations by publication date

Molecular medicinal insights into scaffold hopping-based drug discovery success

Integrated computational approaches for designing potent pyrimidine-based CDK9 inhibitors: 3D-QSAR, docking, and molecular dynamics simulations

In Silico Identification of Novel Derivatives of Rifampicin Targeting Ribonuclease VapC2 of M. tuberculosis H37Rv: Rifampicin Derivatives Target VapC2 of Mtb H37Rv

Rational designing of quinazolin-4(3H)-one based ALR2 inhibitors: Synthesis and biological evaluation

Application of Molecular-Modeling, Scaffold-Hopping, and Bioisosteric Approaches to the Discovery of New Heterocyclic Picolinamides

Estrogenic Activity of Tetrazole Derivatives Bearing Bisphenol Structures: Computational Studies, Synthesis, and In Vitro Assessment

Exploring disordered loops in DprE1 provides a functional site to combat drug-resistance in Mycobacterium strains

Guided rational design with scaffold hopping leading to novel histamine H3 receptor ligands

Side chain virtual screening of matched molecular pairs: a PDB-wide and ChEMBL-wide analysis

In Silico Screening for Novel Leucine Aminopeptidase Inhibitors with 3,4-Dihydroisoquinoline Scaffold

Bioisosteric Replacement as a Tool in Anti-HIV Drug Design

Development of new HO-1 inhibitors by a thorough scaffold-hopping analysis

Field-Based Affinity Optimization of a Novel Azabicyclohexane Scaffold HIV-1 Entry Inhibitor

Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS–SOS1 interaction

Discovery of High-Affinity Cannabinoid Receptors Ligands through a 3D-QSAR Ushered by Scaffold-Hopping Analysis

Application of Virtual Screening to the Identification of New LpxC Inhibitor Chemotypes, Oxazolidinone and Isoxazoline

Exploring Modifications of an HIV-1 Capsid Inhibitor: Design, Synthesis, and Mechanism of Action

Structure-activity relationship of new antimalarial 1-aryl-3-susbtituted propanol derivatives: Synthesis, preliminary toxicity profiling, parasite life cycle stage studies, target exploration, and tar

Field template-based design and biological evaluation of new sphingosine kinase 1 inhibitors

Identification of Potentially Potent Heme Oxygenase 1 Inhibitors through 3D‐QSAR Coupled to Scaffold‐Hopping Analysis

Kinetic Characterization of Novel HIV-1 Entry Inhibitors: Discovery of a Relationship between Off-Rate and Potency

Development and evaluation of 4-(pyrrolidin-3-yl)benzonitrile derivatives as inhibitors of lysine specific demethylase 1

Development of (4-Cyanophenyl)glycine Derivatives as Reversible Inhibitors of Lysine Specific Demethylase 1

Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors

Strategies in the Search for New Lead Compounds or Original Working Hypotheses

Core chemotype diversification in the HIV-1 entry inhibitor class using field-based bioisosteric replacement

Scaffold Hopping in Medicinal Chemistry

Toxoflavins and Deazaflavins as the First Reported Selective Small Molecule Inhibitors of Tyrosyl-DNA Phosphodiesterase II

Cresset Software Helps Create New Ideas to Suggest New Chemistry or to Overcome Existing Patents

Bioisosteric Replacements for the Neurokinin 1 Receptor (NK1R)

Computational methods for scaffold hopping

Scaffold Hopping with Molecular Field Points: Identification of a CCK2 Receptor Pharmacophore and its Use in the Design of a Prototypical Series of Pyrrole- and Imidazole-Based CCK2 Antagonists

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