Using artificial intelligence methods to speed up drug discovery

Perturbation Theory/Machine Learning Model of ChEMBL Data for Dopamine Targets: Docking, Synthesis, and Assay of New l-Prolyl-l-leucyl-glycinamide Peptidomimetics

(2018) Joana Ferreira da Costa et al.   ACS Chemical Neuroscience

mGluR5 mediates post-radiotherapy fatigue development in cancer patients

(2018) Li Rebekah Feng et al.   Translational Psychiatry

PTML Combinatorial Model of ChEMBL Compounds Assays for Multiple Types of Cancer

(2018) Harbil Bediaga et al.   ACS Combinatorial Science

Network-Based Methods for Prediction of Drug-Target Interactions

(2018) Zengrui Wu et al.   Frontiers in Pharmacology

Genomic data integration in chronic lymphocytic leukemia

(2017) Juan Luis Fernández-Martínez et al.   JOURNAL OF GENE MEDICINE

Exploring Genetic Attributions Underlying Radiotherapy-Induced Fatigue in Prostate Cancer Patients

(2017) Sepehr Hashemi et al.   JOURNAL OF PAIN AND SYMPTOM MANAGEMENT

PTML Model for Proteome Mining of B-Cell Epitopes and Theoretical–Experimental Study of Bm86 Protein Sequences from Colima, Mexico

(2017) Saúl G. Martínez-Arzate et al.   JOURNAL OF PROTEOME RESEARCH

De novo computational design of compounds virtually displaying potent antibacterial activity and desirable in vitro ADMET profiles

(2017) Alejandro Speck-Planche et al.   MEDICINAL CHEMISTRY RESEARCH

Speeding up Early Drug Discovery in Antiviral Research: A Fragment-Based in Silico Approach for the Design of Virtual Anti-Hepatitis C Leads

(2017) Alejandro Speck-Planche et al.   ACS Combinatorial Science

Genomic risk prediction of aromatase inhibitor-related arthralgia in patients with breast cancer using a novel machine-learning algorithm

(2017) Raquel E. Reinbolt et al.   Cancer Medicine

Sensitivity analysis of gene ranking methods in phenotype prediction

(2016) Enrique J. deAndrés-Galiana et al.   JOURNAL OF BIOMEDICAL INFORMATICS

Impact of Microarray Preprocessing Techniques in Unraveling Biological Pathways

(2016) Enrique J. Deandrés-Galiana et al.   JOURNAL OF COMPUTATIONAL BIOLOGY

Design of Biomedical Robots for Phenotype Prediction Problems

(2016) Enrique J. deAndrés-Galiana et al.   JOURNAL OF COMPUTATIONAL BIOLOGY

Innovation in the pharmaceutical industry: New estimates of R&D costs

(2016) Joseph A. DiMasi et al.   JOURNAL OF HEALTH ECONOMICS

Brain-inspired cheminformatics of drug-target brain interactome, synthesis, and assay of TVP1022 derivatives

(2016) Francisco J. Romero-Durán et al.   NEUROPHARMACOLOGY

Enabling the Discovery and Virtual Screening of Potent and Safe Antimicrobial Peptides. Simultaneous Prediction of Antibacterial Activity and Cytotoxicity

(2016) Valeria V. Kleandrova et al.   ACS Combinatorial Science

A Novel Peptide for Simultaneously Enhanced Treatment of Head and Neck Cancer and Mitigation of Oral Mucositis

(2016) Peili Chen et al.   PLoS One

Computer-Aided Discovery in Antimicrobial Research: In Silico Model for Virtual Screening of Potent and Safe Anti-Pseudomonas Agents

(2015) Alejandro Speck-Planche et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Enabling Virtual Screening of Potent and Safer Antimicrobial Agents Against Noma: mtk-QSBER Model for Simultaneous Prediction of Antibacterial Activities and ADMET Properties

(2015) Alejandro Speck-Planche et al.   MINI-REVIEWS IN MEDICINAL CHEMISTRY

Computational modeling in nanomedicine: prediction of multiple antibacterial profiles of nanoparticles using a quantitative structure–activity relationship perturbation model

(2015) Alejandro Speck-Planche et al.   Nanomedicine

NFFinder: an online bioinformatics tool for searching similar transcriptomics experiments in the context of drug repositioning

(2015) Javier Setoain et al.   NUCLEIC ACIDS RESEARCH

The SIDER database of drugs and side effects

(2015) Michael Kuhn et al.   NUCLEIC ACIDS RESEARCH

QSPR and Flow Cytometry Analysis (QSPR-FCA): Review and New Findings on Parallel Study of Multiple Interactions of Chemical Compounds with Immune Cellular and Molecular Targets

(2014) Esvieta Tenorio-Borroto et al.   CURRENT DRUG METABOLISM

Chemoinformatics for medicinal chemistry: in silico model to enable the discovery of potent and safer anti-cocci agents

(2014) Alejandro Speck-Planche et al.   Future Medicinal Chemistry

Multiple evidence strands suggest that there may be as few as 19 000 human protein-coding genes

(2014) Iakes Ezkurdia et al.   HUMAN MOLECULAR GENETICS

The effect of noise and Tikhonov's regularization in inverse problems. Part I: The linear case

(2014) J.L. Fernández-Martínez et al.   JOURNAL OF APPLIED GEOPHYSICS

The effect of noise and Tikhonov’s regularization in inverse problems. Part II: The nonlinear case

(2014) J.L. Fernández-Martínez et al.   JOURNAL OF APPLIED GEOPHYSICS

Lessons learned from the fate of AstraZeneca's drug pipeline: a five-dimensional framework

(2014) David Cook et al.   NATURE REVIEWS DRUG DISCOVERY

Towards Structural Systems Pharmacology to Study Complex Diseases and Personalized Medicine

(2014) Lei Xie et al.   PLoS Computational Biology

Cognitive and System Factors Contributing to Diagnostic Errors in Radiology

(2013) Cindy S. Lee et al.   AMERICAN JOURNAL OF ROENTGENOLOGY

From Bayes to Tarantola: New insights to understand uncertainty in inverse problems

(2013) J.L. Fernández-Martínez et al.   JOURNAL OF APPLIED GEOPHYSICS

Cloud manufacturing: a new manufacturing paradigm

(2012) Lin Zhang et al.   Enterprise Information Systems

On the topography of the cost functional in linear and nonlinear inverse problems

(2012) Juan L. Fernández Martínez et al.   GEOPHYSICS

Monoamino Oxidase A: An Interesting Pharmacological Target for the Development of Multi-Target QSAR

(2012) Enrique Molina et al.   MINI-REVIEWS IN MEDICINAL CHEMISTRY

Diagnosing the decline in pharmaceutical R&D efficiency

(2012) Jack W. Scannell et al.   NATURE REVIEWS DRUG DISCOVERY

CDA: Combinatorial Drug Discovery Using Transcriptional Response Modules

(2012) Ji-Hyun Lee et al.   PLoS One

Diagnostic errors in the intensive care unit: a systematic review of autopsy studies

(2012) Bradford Winters et al.   BMJ Quality & Safety

A Novel Method of Transcriptional Response Analysis to Facilitate Drug Repositioning for Cancer Therapy

(2011) G. Jin et al.   CANCER RESEARCH

In Silico Predictions of hERG Channel Blockers in Drug Discovery: From Ligand-Based and Target-Based Approaches to Systems Chemical Biology

(2011) Olivier Taboureau et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

PREDICT: a method for inferring novel drug indications with application to personalized medicine

(2011) A. Gottlieb et al.   Molecular Systems Biology

How were new medicines discovered?

(2011) David C. Swinney et al.   NATURE REVIEWS DRUG DISCOVERY

Systematic Drug Repositioning Based on Clinical Side-Effects

(2011) Lun Yang et al.   PLoS One

Network Systems Biology for Drug Discovery

(2010) D K Arrell et al.   CLINICAL PHARMACOLOGY & THERAPEUTICS

Network analyses in systems pharmacology

(2009) S. I. Berger et al.   BIOINFORMATICS

Drug Target Identification Using Side-Effect Similarity

(2008) M. Campillos et al.   SCIENCE

In Silico Tools for Sharing Data and Knowledge on Toxicity and Metabolism: Derek for Windows, Meteor, and Vitic

(2008) Carol A. Marchant et al.   TOXICOLOGY MECHANISMS AND METHODS