Machine-Learning Techniques Applied to Antibacterial Drug Discovery

istar: A Web Platform for Large-Scale Protein-Ligand Docking

(2014) Hongjian Li et al.   PLoS One

Taxodione and arenarone inhibit farnesyl diphosphate synthase by binding to the isopentenyl diphosphate site

(2014) Y.-L. Liu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Simultaneous Virtual Prediction of Anti-Escherichia coli Activities and ADMET Profiles: A Chemoinformatic Complementary Approach for High-Throughput Screening

(2014) Alejandro Speck-Planche et al.   ACS Combinatorial Science

Prediction of Antimicrobial Activity of Synthetic Peptides by a Decision Tree Model

(2013) Felipe Lira et al.   APPLIED AND ENVIRONMENTAL MICROBIOLOGY

Chemoinformatics for rational discovery of safe antibacterial drugs: Simultaneous predictions of biological activity against streptococci and toxicological profiles in laboratory animals

(2013) Alejandro Speck-Planche et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Farnesyl Diphosphate Synthase Inhibitors fromIn SilicoScreening

(2013) Steffen Lindert et al.   Chemical Biology & Drug Design

Simultaneous Modeling of Antimycobacterial Activities and ADMET Profiles: A Chemoinformatic Approach to Medicinal Chemistry

(2013) Alejandro Speck-Planche et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

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

(2013) Alejandro Speck-Planche et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

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

(2013) Alexandro Silva Nunes et al.   EXPERIMENTAL PARASITOLOGY

Comparing Neural-Network Scoring Functions and the State of the Art: Applications to Common Library Screening

(2013) Jacob D. Durrant et al.   Journal of Chemical Information and Modeling

PMS1077 Sensitizes TNF-α Induced Apoptosis in Human Prostate Cancer Cells by Blocking NF-κB Signaling Pathway

(2013) Jie Shi et al.   PLoS One

Insights from modelling the 3D structure of the 2013 H7N9 influenza A virus neuraminidase and its binding interactions with drugs

(2013) Yeng-Tseng Wang   MedChemComm

Combining Molecular Docking and Molecular Dynamics to Predict the Binding Modes of Flavonoid Derivatives with the Neuraminidase of the 2009 H1N1 Influenza A Virus

(2012) Shih-Jen Lu et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Computer-aided design of novel antibacterial 3-hydroxypyridine-4-ones: application of QSAR methods based on the MOLMAP approach

(2012) Razieh Sabet et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification

(2012) P. J. Ballester et al.   Journal of the Royal Society Interface

Antibacterial drug leads targeting isoprenoid biosynthesis

(2012) W. Zhu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Molecular dynamics simulations and drug discovery

(2011) Jacob D Durrant et al.   BMC BIOLOGY

A 3D-QSAR-Driven Approach to Binding Mode and Affinity Prediction

(2011) Paolo Tosco et al.   Journal of Chemical Information and Modeling

NNScore 2.0: A Neural-Network Receptor–Ligand Scoring Function

(2011) Jacob D. Durrant et al.   Journal of Chemical Information and Modeling

BINANA: A novel algorithm for ligand-binding characterization

(2011) Jacob D. Durrant et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Tackling antibiotic resistance

(2011) Karen Bush et al.   NATURE REVIEWS MICROBIOLOGY

Two personal perspectives on a key issue in contemporary 3D QSAR

(2011) Robert D. Clark et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A machine learning approach to predicting protein–ligand binding affinity with applications to molecular docking

(2010) Pedro J. Ballester et al.   BIOINFORMATICS

Successful Applications of Computer Aided Drug Discovery: Moving Drugs from Concept to the Clinic

(2010) Tanaji Talele et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

NNScore: A Neural-Network-Based Scoring Function for the Characterization of Protein−Ligand Complexes

(2010) Jacob D. Durrant et al.   Journal of Chemical Information and Modeling

Origins and Evolution of Antibiotic Resistance

(2010) J. Davies et al.   MICROBIOLOGY AND MOLECULAR BIOLOGY REVIEWS

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions

(2010) Sheng-You Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multi-target spectral moments for QSAR and Complex Networks study of antibacterial drugs

(2009) Francisco J. Prado-Prado et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

The emerging academic drug-discovery sector

(2009) Paul G Wyatt   Future Medicinal Chemistry

Identification of Novel Antibacterial Peptides by Chemoinformatics and Machine Learning†

(2009) Christopher D. Fjell et al.   JOURNAL OF MEDICINAL CHEMISTRY

Fourth-generation fluoroquinolones in tuberculosis

(2009) Hans L Rieder   LANCET

Conjugative plasmids: vessels of the communal gene pool

(2009) A. Norman et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY B-BIOLOGICAL SCIENCES

Use of Artificial Intelligence in the Design of Small Peptide Antibiotics Effective against a Broad Spectrum of Highly Antibiotic-Resistant Superbugs

(2008) Artem Cherkasov et al.   ACS Chemical Biology

A review of high throughput technology for the screening of natural products

(2007) K.P. Mishra et al.   BIOMEDICINE & PHARMACOTHERAPY