Drug Discovery Using Chemical Systems Biology: Weak Inhibition of Multiple Kinases May Contribute to the Anti-Cancer Effect of Nelfinavir

Validation and toxicity of PI3K/Akt pathway inhibition by HIV protease inhibitors in humans

(2010) John P. Plastaras et al.   CANCER BIOLOGY & THERAPY

Identification of Optimal Drug Combinations Targeting Cellular Networks: Integrating Phospho-Proteomics and Computational Network Analysis

(2010) S. Iadevaia et al.   CANCER RESEARCH

Molecular Dynamics Simulations of 2-Amino-6-arylsulphonylbenzonitriles Analogues as HIV Inhibitors: Interaction Modes and Binding Free Energies

(2010) Rongjing Hu et al.   Chemical Biology & Drug Design

Drug–target residence time: critical information for lead optimization

(2010) Hao Lu et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Teaching old receptors new tricks: biasing seven-transmembrane receptors

(2010) Sudarshan Rajagopal et al.   NATURE REVIEWS DRUG DISCOVERY

In-Silico Approaches to Multi-target Drug Discovery

(2010) Xiao Hua Ma et al.   PHARMACEUTICAL RESEARCH

Gatekeeper Mutations Mediate Resistance to BRAF-Targeted Therapies

(2010) S. Whittaker et al.   Science Translational Medicine

A Multidimensional Strategy to Detect Polypharmacological Targets in the Absence of Structural and Sequence Homology

(2010) Jacob D. Durrant et al.   PLoS Computational Biology

Drug Off-Target Effects Predicted Using Structural Analysis in the Context of a Metabolic Network Model

(2010) Roger L. Chang et al.   PLoS Computational Biology

Network-Based Elucidation of Human Disease Similarities Reveals Common Functional Modules Enriched for Pluripotent Drug Targets

(2010) Silpa Suthram et al.   PLoS Computational Biology

Quantitative Prediction of Fold Resistance for Inhibitors of EGFR

(2009) Trent E. Balius et al.   BIOCHEMISTRY

A unified statistical model to support local sequence order independent similarity searching for ligand-binding sites and its application to genome-based drug discovery

(2009) L. Xie et al.   BIOINFORMATICS

Ras promotes cell survival by antagonizing both JNK and Hid signals in the Drosophila eye

(2009) Yue Wu et al.   BMC DEVELOPMENTAL BIOLOGY

Studies of chirality effect of 4-(phenylamino)-pyrrolo[2,1-f][1,2,4]triazine on p38α by molecular dynamics simulations and free energy calculations

(2009) Quan Chen et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Molecular modeling of human cytochrome P450 2W1 and its interactions with substrates

(2009) Weihua Li et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Importance of Ligand Reorganization Free Energy in Protein−Ligand Binding-Affinity Prediction

(2009) Chao-Yie Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Predicting new molecular targets for known drugs

(2009) Michael J. Keiser et al.   NATURE

Mechanisms of drug combinations: interaction and network perspectives

(2009) Jia Jia et al.   NATURE REVIEWS DRUG DISCOVERY

Diversity and Complexity in DNA Recognition by Transcription Factors

(2009) G. Badis et al.   SCIENCE

Binding of Small-Molecule Ligands to Proteins: “What You See” Is Not Always “What You Get”

(2009) David L. Mobley et al.   STRUCTURE

Conciliating binding efficiency and polypharmacology

(2009) Jordi Mestres et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Investigation of the Interaction between the Large and Small Subunits of Potato ADP-Glucose Pyrophosphorylase

(2009) Ibrahim Barıs et al.   PLoS Computational Biology

Drug Discovery Using Chemical Systems Biology: Repositioning the Safe Medicine Comtan to Treat Multi-Drug and Extensively Drug Resistant Tuberculosis

(2009) Sarah L. Kinnings et al.   PLoS Computational Biology

Drug Discovery Using Chemical Systems Biology: Identification of the Protein-Ligand Binding Network To Explain the Side Effects of CETP Inhibitors

(2009) Li Xie et al.   PLoS Computational Biology

From Single- to Multi-Target Drugs in Cancer Therapy: When Aspecificity Becomes an Advantage

(2008) S. Giordano et al.   CURRENT MEDICINAL CHEMISTRY

Akt-mediated phosphorylation of CDK2 regulates its dual role in cell cycle progression and apoptosis

(2008) S. Maddika et al.   JOURNAL OF CELL SCIENCE

Kinase-likeness and Kinase-Privileged Fragments: Toward Virtual Polypharmacology

(2008) Alex M. Aronov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Anti-HIV drugs for cancer therapeutics: back to the future?

(2008) Warren A Chow et al.   LANCET ONCOLOGY

Finding multiple target optimal intervention in disease-related molecular network

(2008) Kun Yang et al.   Molecular Systems Biology

Models from experiments: combinatorial drug perturbations of cancer cells

(2008) Sven Nelander et al.   Molecular Systems Biology

Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases

(2008) Beth Apsel et al.   Nature Chemical Biology

Network pharmacology: the next paradigm in drug discovery

(2008) Andrew L Hopkins   Nature Chemical Biology

Detecting evolutionary relationships across existing fold space, using sequence order-independent profile-profile alignments

(2008) L. Xie et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Rare Structural Variants Disrupt Multiple Genes in Neurodevelopmental Pathways in Schizophrenia

(2008) T. Walsh et al.   SCIENCE

Core Signaling Pathways in Human Pancreatic Cancers Revealed by Global Genomic Analyses

(2008) S. Jones et al.   SCIENCE

An Integrated Genomic Analysis of Human Glioblastoma Multiforme

(2008) D. W. Parsons et al.   SCIENCE

Repositioning HIV protease inhibitors as cancer therapeutics

(2008) Wendy B Bernstein et al.   Current Opinion in HIV and AIDS