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

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What this work says

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

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Applied MANOVA and Discriminant Analysis

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Chemoinformatics in Drug Discovery

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Fragment‐based Approaches in Drug Discovery

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Handbook of Chemoinformatics

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Unified QSAR and network‐based computational chemistry approach to antimicrobials, part 1: Multispecies activity models for antifungals

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Bacterial Infections of Humans

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Optimizing the “Drug-Like” Properties of Leads in Drug Discovery

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Tomocomd-Cardd, a novel approach for computer-aided ? rational? drug design: I. Theoretical and experimental assessment of a promising method for computational screening and in silico design of new anthelmintic compounds

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3D-chiral Atom, Atom-type, and Total Non-stochastic and Stochastic Molecular Linear Indices and their Applications to Central Chirality Codification

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First computational chemistry multi-target model for anti-Alzheimer, anti-parasitic, anti-fungi, and anti-bacterial activity of GSK-3 inhibitors in vitro, in vivo, and in different cellular lines

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Fragment-Based Approaches

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Atom-based 3D-chiral quadratic indices. Part 2: Prediction of the corticosteroid-binding globulinbinding affinity of the 31 benchmark steroids data set

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TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: Evaluation of different classification model combinations using bond-based linear indices

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Rational drug design for anti-cancer chemotherapy: Multi-target QSAR models for the in silico discovery of anti-colorectal cancer agents

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ANN multiplexing model of drugs effect on macrophages; theoretical and flow cytometry study on the cytotoxicity of the anti-microbial drug G1 in spleen

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TOPS-MODE model of multiplexing neuroprotective effects of drugs and experimental-theoretic study of new 1,3-rasagiline derivatives potentially useful in neurodegenerative diseases

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Using entropy of drug and protein graphs to predict FDA drug-target network: Theoretic-experimental study of MAO inhibitors and hemoglobin peptides from Fasciola hepatica

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Using the TOPS-MODE approach to fit multi-target QSAR models for tyrosine kinases inhibitors

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Synthesis, characterization, biological evaluation and QSAR studies of 11-p-substituted phenyl-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepines as potential antimicrobial agents

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Efficacy, nephrotoxicity and ototoxicity of aminoglycosides, mathematically modelled for modelling-supported therapeutic drug monitoring

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Chemoinformatics in anti-cancer chemotherapy: Multi-target QSAR model for the in silico discovery of anti-breast cancer agents

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Linear Indices of the “Molecular Pseudograph's Atom Adjacency Matrix”: Definition, Significance-Interpretation, and Application to QSAR Analysis of Flavone Derivatives as HIV-1 Integrase Inhibitors

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Ligand-Based Virtual Screening and in Silico Design of New Antimalarial Compounds Using Nonstochastic and Stochastic Total and Atom-Type Quadratic Maps

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Simple Three-Component Method for the Synthesis of Spiroindeno[1,2-b]pyrido[2,3-d]pyrimidine-5,3′-indolines

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High-Throughput Screening of One-Bead-One-Compound Libraries: Identification of Cyclic Peptidyl Inhibitors against Calcineurin/NFAT Interaction

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Library Synthesis and Antibacterial Investigation of Cationic Anthraquinone Analogs

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Inhibition of 1-Deoxy- d -Xylulose-5-Phosphate Reductoisomerase by Lipophilic Phosphonates: SAR, QSAR, and Crystallographic Studies

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Role of Amphiphilicity in the Design of Synthetic Mimics of Antimicrobial Peptides with Gram-Negative Activity

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Selective Inhibition of Bacterial and Human Topoisomerases by N-Arylacyl O-Sulfonated Aminoglycoside Derivatives

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Alignment-Free Prediction of a Drug−Target Complex Network Based on Parameters of Drug Connectivity and Protein Sequence of Receptors

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Hit and lead generation: beyond high-throughput screening

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How to improve R&D productivity: the pharmaceutical industry's grand challenge

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Integration of virtual and high-throughput screening

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A ligand-based approach for the in silico discovery of multi-target inhibitors for proteins associated with HIV infection

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Small-sample precision of ROC-related estimates

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ChEMBL: a large-scale bioactivity database for drug discovery

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Emergence of Metallo-β-Lactamase NDM-1-Producing Multidrug-Resistant Escherichia coli in Australia

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In Vitro Antibacterial Activities of JNJ-Q2, a New Broad-Spectrum Fluoroquinolone

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Summary of Pharmacokinetics and Tissue Distribution of a Broad‐Spectrum Fluoroquinolone, JNJ‐Q2

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Open Babel: An open chemical toolbox

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Bacterial infections of humans: epidemiology and control

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Abelson Tyrosine-Protein Kinase 1 as Principal Target for Drug Discovery Against Leukemias. Role of the Current Computer-Aided Drug Design Methodologies

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Entropy Model for Multiplex Drug-Target Interaction Endpoints of Drug Immunotoxicity

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

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Total and Local Quadratic Indices of the Molecular Pseudograph's Atom Adjacency Matrix: Applications to the Prediction of Physical Properties of Organic Compounds

What points at this work

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

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Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

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Machine Learning-Based Virtual Screening of Antibacterial Agents against Methicillin-Susceptible and Resistant Staphylococcus aureus

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Perturbation Theory–Machine Learning Study of Zeolite Materials Desilication

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