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Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1

Ina Poehner, Antonio Quotadamo, Joanna Panecka-Hofman, Rosaria Luciani, Matteo Santucci, Pasquale Linciano, Giacomo Landi, Flavio Di Pisa, Lucia Dello Iacono, Cecilia Pozzi, Stefano Mangani, Sheraz Gul, Gesa Witt, Bernhard Ellinger, Maria Kuzikov, Nuno Santarem, Anabela Cordeiro-da-Silva, Maria Paola Costi, Alberto Venturelli, Rebecca Wade

Version 5 posted 04 May 2022

1,300

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1

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Biological and Medicinal Chemistry

Working Paper

Synthesis and Mechanism of Action of Group a Streptogramin Antibiotics That Overcome Resistance

Qi Li, Jenna Pellegrino, D. John Lee, Arthur Tran, Ruoxi Wang, Jesslyn Park, Kaijie Ji, David Chow, Na Zhang, Axel Brilot, Justin Biel, Gydo van Zundert, Ken Borrelli, Dean Shinabarger, Cindy Wolfe, Beverly Murray, Matthew Jacobson, James Fraser, Ian Seiple

Version 2 posted 01 July 2019

1,726

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2

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Biological and Medicinal Chemistry

Working Paper

A Synthetic Antibiotic Scaffold Effective Against Multidrug-Resistant Bacterial Pathogens

Matthew Mitcheltree, Amarnath Pisipati, Egor A. Syroegin, Katherine J. Silvestre, Dorota Klepacki, Jeremy Mason, Daniel W. Terwilliger, Giambattista Testolin, Aditya R. Pote, Kelvin J. Y. Wu, Richard Porter Ladley, Kelly Chatman, Alexander S. Mankin, Yury S. Polikanov, Andrew G. Myers

Version 1 posted 30 March 2021

939

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2

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Biological and Medicinal Chemistry

Working Paper

De Novo Molecule Design Through Molecular Generative Model Conditioned by 3D Information of Protein Binding Sites

Mingyuan Xu, Ting Ran, Hongming Chen

Version 1 posted 30 December 2020

1,041

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2

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Biological and Medicinal Chemistry

Working Paper

ChemBioServer 2.0: An Advanced Web Server for Filtering, Clustering and Networking of Chemical Compounds Facilitating Both Drug Discovery and Repurposing

Evangelos Karatzas, Juan Eiros Zamora, Emmanouil Athanasiadis, Dimitris Dellis, Zoe Cournia, George Spyrou

Version 1 posted 08 July 2019

786

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Biological and Medicinal Chemistry

Working Paper

Discovery and Optimization of Novel Pyridines as Highly Potent and Selective Glycogen Synthase Kinase 3 Inhibitors

Savithri Ramurthy, Keith B. Pfister, Rustum S. Boyce, Sean P. Brown, Abran Q. Costales, Manoj Desai, Eric Fang, Barry H. Levine, Simon C. Ng, John M. Nuss, David B. Ring, Cynthia M. Shafer, Wei Shu, Sharada Subramanian, Allan S. Wagman, Haixia Wang, Dirksen Bussiere

Version 1 posted 31 October 2019

582

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Theoretical and Computational Chemistry

Working Paper

RASPD+: Fast Protein-Ligand Binding Free Energy Prediction Using Simplified Physicochemical Features

Stefan Holderbach, Lukas Adam, Bhyravabhotla Jayaram, Rebecca Wade, Goutam Mukherjee

Version 2 posted 01 September 2020

895

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Theoretical and Computational Chemistry

Working Paper

Deep interactome learning for de novo drug design

Kenneth Atz, Leandro Cotos Muñoz, Clemens Isert, Maria Håkansson, Dorota Focht, David F. Nippa, Mattis Hilleke, Michael Iff, Jann Ledergerber, Carl C. G. Schiebroek, Jan A. Hiss, Daniel Merk, Petra Schneider, Bernd Kuhn, Uwe Grether, Gisbert Schneider

Version 1 posted 19 September 2023

1,055

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2

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Theoretical and Computational Chemistry

Working Paper

SPOTLIGHT: Structure-based Prediction and Optimization Tool for LIgand Generation on Hard-to-drug Targets - Combining Deep Reinforcement Learning with Physics-based de novo drug design

Venkata Sai Sreyas Adury, Arnab Mukherjee

Version 1 posted 05 July 2023

264

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Biological and Medicinal Chemistry

Working Paper

Target-Specific Novel Molecules with their Recipe: Incorporating Synthesizability in the Design Process

Sowmya Ramaswamy Krishnan, Navneet Bung, Rajgopal Srinivasan, Arijit Roy

Version 1 posted 04 October 2023

333

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1

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Refine Search

33 results in structure-based drug design in Keywords: structure-based drug design

Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1

Synthesis and Mechanism of Action of Group a Streptogramin Antibiotics That Overcome Resistance

A Synthetic Antibiotic Scaffold Effective Against Multidrug-Resistant Bacterial Pathogens

De Novo Molecule Design Through Molecular Generative Model Conditioned by 3D Information of Protein Binding Sites

ChemBioServer 2.0: An Advanced Web Server for Filtering, Clustering and Networking of Chemical Compounds Facilitating Both Drug Discovery and Repurposing

Discovery and Optimization of Novel Pyridines as Highly Potent and Selective Glycogen Synthase Kinase 3 Inhibitors

RASPD+: Fast Protein-Ligand Binding Free Energy Prediction Using Simplified Physicochemical Features

Deep interactome learning for de novo drug design

SPOTLIGHT: Structure-based Prediction and Optimization Tool for LIgand Generation on Hard-to-drug Targets - Combining Deep Reinforcement Learning with Physics-based de novo drug design

Target-Specific Novel Molecules with their Recipe: Incorporating Synthesizability in the Design Process

33 results in Keywords: structure-based drug design