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Fragment Shuffling: An Automated Workflow for Three-Dimensional Fragment-Based Ligand Design

https://doi.org/10.1021/ci8004572
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/3527603948openalex-snapshot
Chemogenomics in Drug Discovery
inferredcites →https://doi.org/10.1002/3527608761openalex-snapshot
Fragment‐based Approaches in Drug Discovery
inferredcites →https://doi.org/10.1002/9780470721551openalex-snapshot
Fragment‐Based Drug Discovery
inferredcites →https://doi.org/10.1002/cmdc.200600168openalex-snapshot
In Silico ADMET Traffic Lights as a Tool for the Prioritization of HTS Hits
inferredcites →https://doi.org/10.1002/med.20016openalex-snapshot
Progress in the design of low molecular weight thrombin inhibitors
inferredcites →https://doi.org/10.1002/prot.340110409openalex-snapshot
Computer design of bioactive molecules: A method for receptor‐based de novo ligand design
inferredcites →https://doi.org/10.1006/jmbi.1996.0477openalex-snapshot
A Fast Flexible Docking Method using an Incremental Construction Algorithm
inferredcites →https://doi.org/10.1007/bf00124387openalex-snapshot
The computer program LUDI: A new method for the de novo design of enzyme inhibitors
inferredcites →https://doi.org/10.1007/bf02174466openalex-snapshot
SPROUT, HIPPO and CAESA: Tools for de novo structure generation and estimation of synthetic accessibility
inferredcites →https://doi.org/10.1016/j.bcmd.2005.12.027openalex-snapshot
Structure and interaction modes of thrombin
inferredcites →https://doi.org/10.1016/s0960-894x(02)00612-1openalex-snapshot
Targeting thrombin and factor VIIa: design, synthesis, and inhibitory activity of functionally relevant indolizidinones
inferredcites →https://doi.org/10.1016/s0960-894x(98)00448-xopenalex-snapshot
Design and construction of novel thrombin inhibitors featuring P3–P4 quaternary lactam dipeptide surrogates
inferredcites →https://doi.org/10.1016/s0969-2126(98)00113-0openalex-snapshot
Structural basis of inhibitor selectivity in MAP kinases
inferredcites →https://doi.org/10.1016/s1359-6446(04)03069-7openalex-snapshot
Ligand efficiency: a useful metric for lead selection
inferredcites →https://doi.org/10.1016/s1359-6446(05)03700-1openalex-snapshot
Improving the hit-to-lead process: data-driven assessment of drug-like and lead-like screening hits
inferredcites →https://doi.org/10.1021/ci025584yopenalex-snapshot
The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics
inferredcites →https://doi.org/10.1021/ci0503560openalex-snapshot
Flux (1): A Virtual Synthesis Scheme for Fragment-Based de Novo Design
inferredcites →https://doi.org/10.1021/ci060094hopenalex-snapshot
Recore: A Fast and Versatile Method for Scaffold Hopping Based on Small Molecule Crystal Structure Conformations
inferredcites →https://doi.org/10.1021/ci6005307openalex-snapshot
Flux (2): Comparison of Molecular Mutation and Crossover Operators for Ligand-Based de Novo Design
inferredcites →https://doi.org/10.1021/ci970429iopenalex-snapshot
RECAPRetrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry
inferredcites →https://doi.org/10.1021/jm030303eopenalex-snapshot
Discovery and Evaluation of Potent P1 Aryl Heterocycle-Based Thrombin Inhibitors
inferredcites →https://doi.org/10.1021/jm030543uopenalex-snapshot
BREED: Generating Novel Inhibitors through Hybridization of Known Ligands. Application to CDK2, P38, and HIV Protease
inferredcites →https://doi.org/10.1021/jm030809xopenalex-snapshot
SYNOPSIS: SYNthesize and OPtimize System in Silico
inferredcites →https://doi.org/10.1021/jm040031vopenalex-snapshot
Fragment-Based Drug Discovery
inferredcites →https://doi.org/10.1021/jm9801713openalex-snapshot
Design and Synthesis of a Series of Potent and Orally Bioavailable Noncovalent Thrombin Inhibitors That Utilize Nonbasic Groups in the P1 Position
inferredcites →https://doi.org/10.1021/jm990401topenalex-snapshot
Binding Mode of the 4-Anilinoquinazoline Class of Protein Kinase Inhibitor: X-ray Crystallographic Studies of 4-Anilinoquinazolines Bound to Cyclin-Dependent Kinase 2 and p38 Kinase
inferredcites →https://doi.org/10.1023/a:1007907728892openalex-snapshot
QXP: Powerful, rapid computer algorithms for structure-based drug design
inferredcites →https://doi.org/10.1038/nrd1799openalex-snapshot
Computer-based de novo design of drug-like molecules
inferredcites →https://doi.org/10.1038/nrd706openalex-snapshot
High-throughput crystallography for lead discovery in drug design
inferredcites →https://doi.org/10.1074/jbc.270.48.28495openalex-snapshot
Protein Kinase C: Structure, Function, and Regulation
inferredcites →https://doi.org/10.1074/jbc.m102034200openalex-snapshot
The Cyclin-dependent Kinases cdk2 and cdk5 Act by a Random, Anticooperative Kinetic Mechanism
inferredcites →https://doi.org/10.1111/j.1432-1033.1977.tb11885.xopenalex-snapshot
The Protein Data Bank
inferredcites →https://doi.org/10.1111/j.1538-7836.2005.01363.xopenalex-snapshot
Molecular recognition mechanisms of thrombin
inferredcites →https://doi.org/10.2174/1389557043403765openalex-snapshot
Predicting Synthetic Accessibility: Application in Drug Discovery and Development
inferredcites →https://doi.org/10.2174/156802607782341082openalex-snapshot
Fragment-Based Drug Discovery: What has it Achieved so Far?

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/9783527677016.ch1openalex-snapshot
De NovoDesign: From Models to Molecules
inferred← citeshttps://doi.org/10.1002/9783527677016.ch11openalex-snapshot
MultiobjectiveDe NovoDesign of Synthetically Accessible Compounds
inferred← citeshttps://doi.org/10.1002/9783527677016.ch4openalex-snapshot
Structure‐BasedDe NovoDrug Design
inferred← citeshttps://doi.org/10.1002/med.21255openalex-snapshot
Fragment Informatics and Computational Fragment‐Based Drug Design: An Overview and Update
inferred← citeshttps://doi.org/10.1002/wcms.1104openalex-snapshot
The enumeration of chemical space
inferred← citeshttps://doi.org/10.1002/wcms.49openalex-snapshot
Enabling future drug discovery by de novo design
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_12openalex-snapshot
De Novo Drug Design
inferred← citeshttps://doi.org/10.1016/j.ailsci.2022.100035openalex-snapshot
SyntaLinker-Hybrid: A deep learning approach for target specific drug design
inferred← citeshttps://doi.org/10.1016/j.bcp.2010.04.031openalex-snapshot
Current strategies to target p53 in cancer
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00343openalex-snapshot
Guidelines for Recurrent Neural Network Transfer Learning-Based Molecular Generation of Focused Libraries
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00443openalex-snapshot
MolHyb: A Web Server for Structure-Based Drug Design by Molecular Hybridization
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00276openalex-snapshot
Fragment Merging Using a Graph Database Samples Different Catalogue Space than Similarity Search
inferred← citeshttps://doi.org/10.1021/bk-2011-1076.ch001openalex-snapshot
Overview: Fragment-Based Drug Design
inferred← citeshttps://doi.org/10.1038/nchem.1506openalex-snapshot
Natural-product-derived fragments for fragment-based ligand discovery
inferred← citeshttps://doi.org/10.1517/17460440903317580openalex-snapshot
Advances in fragment-based drug discovery platforms
inferred← citeshttps://doi.org/10.1517/17460441.2010.497534openalex-snapshot
De novodesign: balancing novelty and confined chemical space
inferred← citeshttps://doi.org/10.2174/1568026614666140929115506openalex-snapshot
Revisiting De Novo Drug Design: Receptor Based Pharmacophore Screening
inferred← citeshttps://doi.org/10.3390/ph19020308openalex-snapshot
Frags2Drugs: A Novel In Silico Fragment-Based Approach to the Discovery of Kinase Inhibitors
inferred← citeshttps://doi.org/10.70675/c04eeb3az351fz48ddza731z6ad3d5044e23openalex-snapshot
Développement d'outils de chémoinformatique pour l'identification d'inhibiteurs de protéines kinases à partir de fragments
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