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Machine‐Learning Techniques Applied to Antibacterial Drug Discovery

https://doi.org/10.1111/cbdd.12423
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What this work says

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

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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
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Best Practices for QSAR Model Development, Validation, and Exploitation
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Improved protein–ligand docking using GOLD
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Binding MOAD (Mother Of All Databases)
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Two personal perspectives on a key issue in contemporary 3D QSAR
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Computer-aided design of novel antibacterial 3-hydroxypyridine-4-ones: application of QSAR methods based on the MOLMAP approach
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A review of high throughput technology for the screening of natural products
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Unified QSAR approach to antimicrobials. Part 2: Predicting activity against more than 90 different species in order to halt antibacterial resistance
inferredcites →https://doi.org/10.1016/j.bmc.2013.03.015openalex-snapshot
Chemoinformatics for rational discovery of safe antibacterial drugs: Simultaneous predictions of biological activity against streptococci and toxicological profiles in laboratory animals
inferredcites →https://doi.org/10.1016/j.ejmech.2009.06.018openalex-snapshot
Multi-target spectral moments for QSAR and Complex Networks study of antibacterial drugs
inferredcites →https://doi.org/10.1016/j.ejps.2013.01.011openalex-snapshot
New insights toward the discovery of antibacterial agents: Multi-tasking QSBER model for the simultaneous prediction of anti-tuberculosis activity and toxicological profiles of drugs
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Activity of chalcones derived from 2,4,5-trimethoxybenzaldehyde against Meloidogyne exigua and in silico interaction of one chalcone with a putative caffeic acid 3-O-methyltransferase from Meloidogyne incognita
inferredcites →https://doi.org/10.1016/j.jmgm.2011.01.004openalex-snapshot
BINANA: A novel algorithm for ligand-binding characterization
inferredcites →https://doi.org/10.1016/j.mib.2003.08.003openalex-snapshot
Why is big Pharma getting out of antibacterial drug discovery?
inferredcites →https://doi.org/10.1016/s0140-6736(09)60559-6openalex-snapshot
Fourth-generation fluoroquinolones in tuberculosis
inferredcites →https://doi.org/10.1016/s0140-6736(48)92166-7openalex-snapshot
INFECTION BY PENICILLIN-RESISTANT STAPHYLOCOCCI
inferredcites →https://doi.org/10.1016/s0140-6736(50)90530-7openalex-snapshot
"INTENSIVE" INTRAVENOUS ANTITOXIN TREATMENT OF DIPHTHERIA
inferredcites →https://doi.org/10.1016/s0140-6736(72)91564-4openalex-snapshot
BAD HABITS ARE NOT DISEASES
inferredcites →https://doi.org/10.1016/s0140-6736(82)91701-9openalex-snapshot
MICROBIAL RESISTANCE TO ANTIBIOTICS
inferredcites →https://doi.org/10.1021/cb800240jopenalex-snapshot
Use of Artificial Intelligence in the Design of Small Peptide Antibiotics Effective against a Broad Spectrum of Highly Antibiotic-Resistant Superbugs
inferredcites →https://doi.org/10.1021/ci030340eopenalex-snapshot
Artificial Neural Networks and Linear Discriminant Analysis: A Valuable Combination in the Selection of New Antibacterial Compounds
inferredcites →https://doi.org/10.1021/ci034160gopenalex-snapshot
Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling
inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
inferredcites →https://doi.org/10.1021/ci100244vopenalex-snapshot
NNScore: A Neural-Network-Based Scoring Function for the Characterization of Protein−Ligand Complexes
inferredcites →https://doi.org/10.1021/ci2003889openalex-snapshot
NNScore 2.0: A Neural-Network Receptor–Ligand Scoring Function
inferredcites →https://doi.org/10.1021/ci200411sopenalex-snapshot
A 3D-QSAR-Driven Approach to Binding Mode and Affinity Prediction
inferredcites →https://doi.org/10.1021/ci400042yopenalex-snapshot
Comparing Neural-Network Scoring Functions and the State of the Art: Applications to Common Library Screening
inferredcites →https://doi.org/10.1021/ci600473zopenalex-snapshot
QSAR Study of Antimicrobial Activity of Some 3-Nitrocoumarins and Related Compounds
inferredcites →https://doi.org/10.1021/co400115sopenalex-snapshot
Simultaneous Virtual Prediction of Anti- Escherichia coli Activities and ADMET Profiles: A Chemoinformatic Complementary Approach for High-Throughput Screening
inferredcites →https://doi.org/10.1021/jm030580lopenalex-snapshot
The PDBbind Database: Collection of Binding Affinities for Protein−Ligand Complexes with Known Three-Dimensional Structures
inferredcites →https://doi.org/10.1021/jm048957qopenalex-snapshot
The PDBbind Database: Methodologies and Updates
inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1021/jm8015365openalex-snapshot
Identification of Novel Antibacterial Peptides by Chemoinformatics and Machine Learning
inferredcites →https://doi.org/10.1038/146837a0openalex-snapshot
An Enzyme from Bacteria able to Destroy Penicillin
inferredcites →https://doi.org/10.1038/306616a0openalex-snapshot
Plasmids of the same Inc groups in Enterobacteria before and after the medical use of antibiotics
inferredcites →https://doi.org/10.1038/nm1145openalex-snapshot
Antibacterial resistance worldwide: causes, challenges and responses
inferredcites →https://doi.org/10.1038/nrd2201openalex-snapshot
Drugs for bad bugs: confronting the challenges of antibacterial discovery
inferredcites →https://doi.org/10.1038/nrmicro2319openalex-snapshot
Antibiotic resistance and its cost: is it possible to reverse resistance?
inferredcites →https://doi.org/10.1038/nrmicro2693openalex-snapshot
Tackling antibiotic resistance
inferredcites →https://doi.org/10.1038/sj.bjp.0707373openalex-snapshot
Origin and evolution of high throughput screening
inferredcites →https://doi.org/10.1039/c0cp00151aopenalex-snapshot
Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions
inferredcites →https://doi.org/10.1039/c3md00126aopenalex-snapshot
Insights from modelling the 3D structure of the 2013 H7N9 influenza A virus neuraminidase and its binding interactions with drugs
inferredcites →https://doi.org/10.1073/pnas.1219899110openalex-snapshot
Antibacterial drug leads targeting isoprenoid biosynthesis
inferredcites →https://doi.org/10.1073/pnas.1409061111openalex-snapshot
Taxodione and arenarone inhibit farnesyl diphosphate synthase by binding to the isopentenyl diphosphate site
inferredcites →https://doi.org/10.1093/bioinformatics/btq112openalex-snapshot
A machine learning approach to predicting protein–ligand binding affinity with applications to molecular docking
inferredcites →https://doi.org/10.1098/rsif.2012.0569openalex-snapshot
Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification
inferredcites →https://doi.org/10.1098/rstb.2009.0037openalex-snapshot
Conjugative plasmids: vessels of the communal gene pool
inferredcites →https://doi.org/10.1111/cbdd.12121openalex-snapshot
Farnesyl Diphosphate Synthase Inhibitors fromIn SilicoScreening
inferredcites →https://doi.org/10.1128/aem.02804-12openalex-snapshot
Prediction of Antimicrobial Activity of Synthetic Peptides by a Decision Tree Model
inferredcites →https://doi.org/10.1128/mmbr.00016-10openalex-snapshot
Origins and Evolution of Antibiotic Resistance
inferredcites →https://doi.org/10.1142/9789812771728openalex-snapshot
Data Mining with Decision Trees - Theory and Applications
inferredcites →https://doi.org/10.1186/1741-7007-9-71openalex-snapshot
Molecular dynamics simulations and drug discovery
inferredcites →https://doi.org/10.1371/journal.pone.0061132openalex-snapshot
PMS1077 Sensitizes TNF-α Induced Apoptosis in Human Prostate Cancer Cells by Blocking NF-κB Signaling Pathway
inferredcites →https://doi.org/10.1371/journal.pone.0085678openalex-snapshot
istar: A Web Platform for Large-Scale Protein-Ligand Docking
inferredcites →https://doi.org/10.2174/156802610790232251openalex-snapshot
Successful Applications of Computer Aided Drug Discovery: Moving Drugs from Concept to the Clinic
inferredcites →https://doi.org/10.2174/15680266113139990116openalex-snapshot
Simultaneous Modeling of Antimycobacterial Activities and ADMET Profiles: A Chemoinformatic Approach to Medicinal Chemistry
inferredcites →https://doi.org/10.3390/ijms13044496openalex-snapshot
Combining Molecular Docking and Molecular Dynamics to Predict the Binding Modes of Flavonoid Derivatives with the Neuraminidase of the 2009 H1N1 Influenza A Virus
inferredcites →https://doi.org/10.4155/fmc.09.78openalex-snapshot
The Emerging Academic Drug-Discovery Sector
inferredcites →https://doi.org/10.4236/ojbiphy.2013.34034openalex-snapshot
Binding of Quinoline-Based Inhibitors to Plasmodium falciparum Lactate Dehydrogenase: A Molecular Docking Study

What points at this work

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

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Computational Approaches in Biomedical Nanoengineering: An Overview
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Interdisciplinary‐Inspired Smart Antibacterial Materials and Their Biomedical Applications
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Reaching toward underexplored targets in antibacterial drug design
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Machine Learning-Based Virtual Screening of Antibacterial Agents against Methicillin-Susceptible and Resistant Staphylococcus aureus
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Neural-Network Scoring Functions Identify Structurally Novel Estrogen-Receptor Ligands
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