Consensus Induced Fit Docking (cIFD): methodology, validation, and application to the discovery of novel Crm1 inhibitors

Generation of Receptor Structural Ensembles for Virtual Screening Using Binding Site Shape Analysis and Clustering

(2012) David J. Osguthorpe et al.   Chemical Biology & Drug Design

Rational Approaches to Improving Selectivity in Drug Design

(2012) David J. Huggins et al.   JOURNAL OF MEDICINAL CHEMISTRY

Exploring Protein Flexibility: Incorporating Structural Ensembles From Crystal Structures and Simulation into Virtual Screening Protocols

(2012) David J. Osguthorpe et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Antileukemic activity of nuclear export inhibitors that spare normal hematopoietic cells

(2012) J Etchin et al.   LEUKEMIA

CBS9106 is a novel reversible oral CRM1 inhibitor with CRM1 degrading activity

(2011) K. Sakakibara et al.   BLOOD

Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring

(2011) G. Madhavi Sastry et al.   Journal of Chemical Information and Modeling

Predictive Power of Molecular Dynamics Receptor Structures in Virtual Screening

(2011) Sara E. Nichols et al.   Journal of Chemical Information and Modeling

How Does a Drug Molecule Find Its Target Binding Site?

(2011) Yibing Shan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life

(2010) Jane L. Wang et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

G Protein Coupled Receptors - In Silico Drug Discovery and Design

(2010) I. Sela et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Ensemble Docking into Multiple Crystallographically Derived Protein Structures: An Evaluation Based on the Statistical Analysis of Enrichments

(2010) Ian R. Craig et al.   Journal of Chemical Information and Modeling

Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments

(2010) Madhavi Sastry et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Novel Inhibitors of Dengue Virus Methyltransferase: Discovery by in Vitro-Driven Virtual Screening on a Desktop Computer Grid

(2010) Michael Podvinec et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of Potent Ligands for Estrogen Receptor β by Structure-Based Virtual Screening

(2010) Jie Shen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Anguinomycins and Derivatives: Total Syntheses, Modeling, and Biological Evaluation of the Inhibition of Nucleocytoplasmic Transport

(2010) Simone Bonazzi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Identification of Nuclear Export Inhibitors with Potent Anticancer Activity In vivo

(2009) S. C. Mutka et al.   CANCER RESEARCH

Novel Method for Generating Structure-Based Pharmacophores Using Energetic Analysis

(2009) Noeris K. Salam et al.   Journal of Chemical Information and Modeling

Consistent Improvement of Cross-Docking Results Using Binding Site Ensembles Generated with Elastic Network Normal Modes

(2009) Manuel Rueda et al.   Journal of Chemical Information and Modeling

Identifying and Characterizing Binding Sites and Assessing Druggability

(2009) Thomas A. Halgren   Journal of Chemical Information and Modeling

Crystal Structure of the Nuclear Export Receptor CRM1 in Complex with Snurportin1 and RanGTP

(2009) T. Monecke et al.   SCIENCE

Inhibition of the CRM1-mediated nucleocytoplasmic transport by N-azolylacrylates: Structure–activity relationship and mechanism of action

(2008) Tine Van Neck et al.   BIOORGANIC & MEDICINAL CHEMISTRY

CRM1-Mediated Nuclear Export of Proteins and Drug Resistance in Cancer

(2008) Joel Turner et al.   CURRENT MEDICINAL CHEMISTRY

Docking Ligands into Flexible and Solvated Macromolecules. 2. Development and Application of Fitted1.5 to the Virtual Screening of Potential HCV Polymerase Inhibitors

(2008) Christopher R. Corbeil et al.   Journal of Chemical Information and Modeling

Improving database enrichment through ensemble docking

(2008) Shashidhar Rao et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN