Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation

Towards Accurate Free Energy Calculations in Ligand Protein-Binding Studies

(2010) Thomas Steinbrecher et al.   CURRENT MEDICINAL CHEMISTRY

Structure-based quantitative structure-activity relationship studies of checkpoint kinase 1 inhibitors

(2010) Juan Du et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Chemical space sampling by different scoring functions and crystal structures

(2010) Natasja Brooijmans et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

DNA Structure and Integrity Checkpoints during the Cell Cycle and Their Role in Drug Targeting and Sensitivity of Tumor Cells to Anticancer Treatment

(2009) Andrzej Skladanowski et al.   CHEMICAL REVIEWS

Targeting the DNA Damage Response in Cancer

(2009) Mats Ljungman   CHEMICAL REVIEWS

Targeted scoring functions for virtual screening

(2009) Markus H.J. Seifert   DRUG DISCOVERY TODAY

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

Computations of Standard Binding Free Energies with Molecular Dynamics Simulations

(2009) Yuqing Deng et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Gemcitabine sensitization by checkpoint kinase 1 inhibition correlates with inhibition of a Rad51 DNA damage response in pancreatic cancer cells

(2009) L. A. Parsels et al.   MOLECULAR CANCER THERAPEUTICS

Towards improving compound selection in structure-based virtual screening

(2008) Bohdan Waszkowycz   DRUG DISCOVERY TODAY

What has virtual screening ever done for drug discovery?

(2008) David E Clark   Expert Opinion on Drug Discovery

AZD7762, a novel checkpoint kinase inhibitor, drives checkpoint abrogation and potentiates DNA-targeted therapies

(2008) S. D. Zabludoff et al.   MOLECULAR CANCER THERAPEUTICS

Rebeccamycin Derivatives as Dual DNA-Damaging Agents and Potent Checkpoint Kinase 1 Inhibitors

(2008) C. Marminon et al.   MOLECULAR PHARMACOLOGY

Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go

(2007) N Moitessier et al.   BRITISH JOURNAL OF PHARMACOLOGY