Stepwise development of structure–activity relationship of diverse PARP-1 inhibitors through comparative and validatedin silico modeling techniques and molecular dynamics simulation

Modern 2D QSAR for drug discovery

(2014) Richard A. Lewis et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Discovery of novel benzo[b][1,4]oxazin-3(4H)-ones as poly(ADP-ribose)polymerase inhibitors

(2013) Anthony R. Gangloff et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

The Role of 3D Pharmacophore Mapping Based Virtual Screening for Identification of Novel Anticancer Agents: An Overview

(2013) Amit K. Halder et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

PARP inhibitors in cancer therapy: an update

(2013) Gianluca Papeo et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

Para-(benzoyl)-phenylalanine as a potential inhibitor against LpxC ofLeptospiraspp.: homology modeling, docking, and molecular dynamics study

(2013) Dibyabhaba Pradhan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Kernel-Based Partial Least Squares: Application to Fingerprint-Based QSAR with Model Visualization

(2013) Yuling An et al.   Journal of Chemical Information and Modeling

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

Exploring QSAR and pharmacophore mapping of structurally diverse selective matrix metalloproteinase-2 inhibitors

(2013) Amit Kumar Halder et al.   JOURNAL OF PHARMACY AND PHARMACOLOGY

Extra precision docking, free energy calculation and molecular dynamics simulation studies of CDK2 inhibitors

(2013) Sunil Kumar Tripathi et al.   JOURNAL OF THEORETICAL BIOLOGY

Exploring structural requirements of aurone derivatives as antimalarials by validated DFT-based QSAR, HQSAR, and COMFA–COMSIA approach

(2013) Nilanjan Adhikari et al.   MEDICINAL CHEMISTRY RESEARCH

Exploration of structural and physicochemical requirements and search of virtual hits for aminopeptidase N inhibitors

(2013) Amit K. Halder et al.   MOLECULAR DIVERSITY

PARP inhibitors bounce back

(2013) Ken Garber   NATURE REVIEWS DRUG DISCOVERY

Failure of Iniparib to Inhibit Poly(ADP-Ribose) Polymerase In Vitro

(2012) A. G. Patel et al.   CLINICAL CANCER RESEARCH

Role of PARP Inhibitors in Cancer Biology and Therapy

(2012) D. Davar et al.   CURRENT MEDICINAL CHEMISTRY

Molecular Dynamics Simulation, Free Energy Calculation and Structure-Based 3D-QSAR Studies of B-RAF Kinase Inhibitors

(2011) Ying Yang et al.   Journal of Chemical Information and Modeling

Chemometric modeling and pharmacophore mapping in coronary heart disease: 2-arylbenzoxazoles as cholesteryl ester transfer protein inhibitors

(2011) Dhritiman Jana et al.   MedChemComm

Validated predictive QSAR modeling of N-aryl-oxazolidinone-5-carboxamides for anti-HIV protease activity

(2010) Amit Kumar Halder et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Chemometric modeling, docking and in silico design of triazolopyrimidine-based dihydroorotate dehydrogenase inhibitors as antimalarials

(2010) Probir Kumar Ojha et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Optimization of Phenyl-Substituted Benzimidazole Carboxamide Poly(ADP-Ribose) Polymerase Inhibitors: Identification of (S)-2-(2-Fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benzimidazole-4-carboxamide (A-966492), a Highly Potent and Efficacious Inhibitor

(2010) Thomas D. Penning et al.   JOURNAL OF MEDICINAL CHEMISTRY

Identification of aminoethyl pyrrolo dihydroisoquinolinones as novel poly(ADP-ribose) polymerase-1 inhibitors

(2009) Danila Branca et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Identification of substituted pyrazolo[1,5-a]quinazolin-5(4H)-one as potent poly(ADP-ribose)polymerase-1 (PARP-1) inhibitors

(2009) Federica Orvieto et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Development of substituted 6-[4-fluoro-3-(piperazin-1-ylcarbonyl)benzyl]-4,5-dimethylpyridazin-3(2H)-ones as potent poly(ADP–ribose) polymerase-1 (PARP-1) inhibitors active in BRCA deficient cells

(2009) Federica Ferrigno et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery and SAR of substituted 3-oxoisoindoline-4-carboxamides as potent inhibitors of poly(ADP-ribose) polymerase (PARP) for the treatment of cancer

(2009) Viraj B. Gandhi et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery and SAR of novel, potent and selective hexahydrobenzonaphthyridinone inhibitors of poly(ADP-ribose)polymerase-1 (PARP-1)

(2009) Caterina Torrisi et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Synthesis and biological evaluation of substituted 2-phenyl-2H-indazole-7-carboxamides as potent poly(ADP-ribose) polymerase (PARP) inhibitors

(2009) Rita Scarpelli et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Identification and SAR of novel pyrrolo[1,2-a]pyrazin-1(2H)-one derivatives as inhibitors of poly(ADP-ribose) polymerase-1 (PARP-1)

(2009) Giovanna Pescatore et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Structural Findings of 2-Phenylindole-3-Carbaldehyde Derivatives for Antimitotic Activity by FA-sMLR QSAR Analysis

(2009) Amit K. Halder et al.   Chemical Biology & Drug Design

Prediction of Potency of Protease Inhibitors Using Free Energy Simulations with Polarizable Quantum Mechanics-Based Ligand Charges and a Hybrid Water Model

(2009) Debananda Das et al.   Journal of Chemical Information and Modeling

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

Synthesis and SAR of novel, potent and orally bioavailable benzimidazole inhibitors of poly(ADP-ribose) polymerase (PARP) with a quaternary methylene-amino substituent

(2008) Gui-Dong Zhu et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS