In silicoinvestigation of PARP-1 catalytic domains inholoandapostates for the design of high-affinity PARP-1 inhibitors

Synthesis of isoquinolinone-based tricycles as novel poly(ADP-ribose) polymerase-1 (PARP-1) inhibitors

(2014) Jianyang Chen et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Designing of multi-targeted molecules using combination of molecular screening and in silico drug cardiotoxicity prediction approaches

(2014) Birce Buturak et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Structure Driven Design of Novel Human Ether-A-Go-Go-Related-Gene Channel (hERG1) Activators

(2014) Jiqing Guo et al.   PLoS One

Identification of novel PARP-1 inhibitors by structure-based virtual screening

(2013) Kevin Hannigan et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Design, Synthesis, and Biological Evaluation of a Series of Benzo[de][1,7]naphthyridin-7(8H)-ones Bearing a Functionalized Longer Chain Appendage as Novel PARP1 Inhibitors

(2013) Na Ye et al.   JOURNAL OF MEDICINAL CHEMISTRY

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

(2012) Christopher A. Lipinski et al.   ADVANCED DRUG DELIVERY REVIEWS

The Role of PARP-1 and PARP-2 Enzymes in Metabolic Regulation and Disease

(2012) Péter Bai et al.   Cell Metabolism

Modeling of Open, Closed, and Open-Inactivated States of the hERG1 Channel: Structural Mechanisms of the State-Dependent Drug Binding

(2012) Serdar Durdagi et al.   Journal of Chemical Information and Modeling

New insights into the molecular and cellular functions of poly(ADP-ribose) and PARPs

(2012) Bryan A. Gibson et al.   NATURE REVIEWS MOLECULAR CELL BIOLOGY

Atomistic Models for Free Energy Evaluation of Drug Binding to Membrane Proteins

(2011) S. Durdagi et al.   CURRENT MEDICINAL CHEMISTRY

Strategies in the Rational Drug Design

(2011) T. Mavromoustakos et al.   CURRENT MEDICINAL CHEMISTRY

CHARMM Additive All-Atom Force Field for Carbohydrate Derivatives and Its Utility in Polysaccharide and Carbohydrate–Protein Modeling

(2011) Olgun Guvench et al.   Journal of Chemical Theory and Computation

Insights into the Molecular Mechanism of hERG1 Channel Activation and Blockade by Drugs

(2010) S. Durdagi et al.   CURRENT MEDICINAL CHEMISTRY

Drug-like Bioactive Structures and Conformational Coverage with the LigPrep/ConfGen Suite: Comparison to Programs MOE and Catalyst

(2010) I-Jen Chen et al.   Journal of Chemical Information and Modeling

Evolution of Poly(ADP-ribose) Polymerase-1 (PARP-1) Inhibitors. From Concept to Clinic

(2010) Dana V. Ferraris   JOURNAL OF MEDICINAL CHEMISTRY

Structural refinement of the hERG1 pore and voltage-sensing domains with ROSETTA-membrane and molecular dynamics simulations

(2010) Julia Subbotina et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Structural Basis for Inhibitor Specificity in Human Poly(ADP-ribose) Polymerase-3†

(2009) Lari Lehtiö et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of 2-{4-[(3S)-Piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide (MK-4827): A Novel Oral Poly(ADP-ribose)polymerase (PARP) Inhibitor Efficacious in BRCA-1 and -2 Mutant Tumors

(2009) Philip Jones et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery and SAR of 2-(1-propylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide: A potent inhibitor of poly(ADP-ribose) polymerase (PARP) for the treatment of cancer

(2008) Thomas D. Penning et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Impact of Raloxifene or Tamoxifen Use on Endometrial Cancer Risk: A Population-Based Case-Control Study

(2008) Angela DeMichele et al.   JOURNAL OF CLINICAL ONCOLOGY

DrugBank and its relevance to pharmacogenomics

(2008) David S Wishart   PHARMACOGENOMICS