Multi-output model with Box–Jenkins operators of linear indices to predict multi-target inhibitors of ubiquitin–proteasome pathway

Analysis of Proteasome Inhibition Prediction Using Atom-Based Quadratic Indices Enhanced by Machine Learning Classification Techniques

(2014) Gerardo Casanola-Martin et al.   Letters in Drug Design & Discovery

Model for High-Throughput Screening of Multitarget Drugs in Chemical Neurosciences: Synthesis, Assay, and Theoretic Study of Rasagiline Carbamates

(2013) Nerea Alonso et al.   ACS Chemical Neuroscience

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

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

(2013) Feng Luan et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Modeling Anti-Allergic Natural Compounds by Molecular Topology

(2013) Ramon Garcia-Domenech et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Review of Bioinformatics and Theoretical Studies of Acetylcholinesterase Inhibitors

(2013) Francisco Prado-Prado et al.   Current Bioinformatics

Clinical and Marketed Proteasome Inhibitors for Cancer Treatment

(2013) Jiankang Zhang et al.   CURRENT MEDICINAL CHEMISTRY

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

(2013) Esvieta Tenorio-Borroto et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Recent advances in proteasome inhibitor discovery

(2013) Yuri Pevzner et al.   Expert Opinion on Drug Discovery

Classification of Compounds with Distinct or Overlapping Multi-Target Activities and Diverse Molecular Mechanisms Using Emerging Chemical Patterns

(2013) Vigneshwaran Namasivayam et al.   Journal of Chemical Information and Modeling

Comparative study to predict toxic modes of action of phenols from molecular structures

(2013) Y. Brito-Sánchez et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Chemoinformatics in Multi-target Drug Discovery for Anti-cancer Therapy: In Silico Design of Potent and Versatile Anti-brain Tumor Agents

(2012) Alejandro Speck-Planche et al.   Anti-Cancer Agents in Medicinal Chemistry

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

(2012) Esvieta Tenorio-Borroto et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Combining QSAR classification models for predictive modeling of human monoamine oxidase inhibitors

(2012) Aliuska Morales Helguera et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

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

(2012) Alejandro Speck-Planche et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Multi-target drug discovery in anti-cancer therapy: Fragment-based approach toward the design of potent and versatile anti-prostate cancer agents

(2011) Alejandro Speck-Planche et al.   BIOORGANIC & MEDICINAL CHEMISTRY

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

(2011) Giovanni Marzaro et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library

(2011) N. Yi Mok et al.   Journal of Chemical Information and Modeling

Large-Scale Similarity Search Profiling of ChEMBL Compound Data Sets

(2011) Kathrin Heikamp et al.   Journal of Chemical Information and Modeling

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Vanilloid Derivatives as Tyrosinase Inhibitors Driven by Virtual Screening-Based QSAR Models

(2010) Antonio Rescigno et al.   Drug Testing and Analysis

Molecular Scaffolds with High Propensity to Form Multi-Target Activity Cliffs

(2010) Ye Hu et al.   Journal of Chemical Information and Modeling

3D entropy and moments prediction of enzyme classes and experimental-theoretic study of peptide fingerprints in Leishmania parasites

(2009) R. Concu et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS