Published in Curr Pharm Des on January 01, 2004
Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking. J Comput Chem (2010) 1.41
FAF-Drugs: free ADME/tox filtering of compound collections. Nucleic Acids Res (2006) 1.29
Computer-aided drug discovery and development (CADDD): in silico-chemico-biological approach. Chem Biol Interact (2006) 1.26
Cinanserin is an inhibitor of the 3C-like proteinase of severe acute respiratory syndrome coronavirus and strongly reduces virus replication in vitro. J Virol (2005) 1.15
In silico panning for a non-competitive peptide inhibitor. BMC Bioinformatics (2007) 0.96
Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines. J Cheminform (2012) 0.87
From laptop to benchtop to bedside: structure-based drug design on protein targets. Curr Pharm Des (2012) 0.85
Molecular recognition in the case of flexible targets. Curr Pharm Des (2011) 0.85
Combining substrate dynamics, binding statistics, and energy barriers to rationalize regioselective hydroxylation of octane and lauric acid by CYP102A1 and mutants. Protein Sci (2007) 0.84
A novel PI3K inhibitor PIK-C98 displays potent preclinical activity against multiple myeloma. Oncotarget (2015) 0.83
Amoebicidal activity of the rhizomes and aerial parts of Allium sivasicum on Entamoeba histolytica. Parasitol Res (2012) 0.77
Constructing and Validating High-Performance MIEC-SVM Models in Virtual Screening for Kinases: A Better Way for Actives Discovery. Sci Rep (2016) 0.76
Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization. J Cheminform (2015) 0.75
In silico discovery and in vitro activity of inhibitors against Mycobacterium tuberculosis 7,8-diaminopelargonic acid synthase (Mtb BioA). Drug Des Devel Ther (2017) 0.75
Discovery of novel phthalimide analogs: Synthesis, antimicrobial and antitubercular screening with molecular docking studies. EXCLI J (2016) 0.75
Permuting input for more effective sampling of 3D conformer space. J Comput Aided Mol Des (2006) 0.75
Metabolite of SIR2 reaction modulates TRPM2 ion channel. J Biol Chem (2006) 1.55
A 3D structure database of components from Chinese traditional medicinal herbs. J Chem Inf Comput Sci (2002) 1.51
Recent advances in computational prediction of drug absorption and permeability in drug discovery. Curr Med Chem (2006) 1.47
The role of histone acetylation in regulating early gene expression patterns during early embryonic stem cell differentiation. J Biol Chem (2007) 1.25
Drug-target network and polypharmacology studies of a Traditional Chinese Medicine for type II diabetes mellitus. Comput Biol Chem (2011) 1.18
Use of natural products as chemical library for drug discovery and network pharmacology. PLoS One (2013) 1.18
Overexpression of OsRAN2 in rice and Arabidopsis renders transgenic plants hypersensitive to salinity and osmotic stress. J Exp Bot (2009) 1.13
Protein interaction networks of Saccharomyces cerevisiae, Caenorhabditis elegans and Drosophila melanogaster: large-scale organization and robustness. Proteomics (2006) 1.08
ADME evaluation in drug discovery. 6. Can oral bioavailability in humans be effectively predicted by simple molecular property-based rules? J Chem Inf Model (2007) 1.06
PES1 promotes breast cancer by differentially regulating ERα and ERβ. J Clin Invest (2012) 1.05
ADME evaluation in drug discovery. 7. Prediction of oral absorption by correlation and classification. J Chem Inf Model (2007) 1.01
Mapping the binding site of a large set of quinazoline type EGF-R inhibitors using molecular field analyses and molecular docking studies. J Chem Inf Comput Sci (2003) 0.98
Downregulation and growth inhibitory role of FHL1 in lung cancer. Int J Cancer (2011) 0.97
MuDR transposase increases the frequency of meiotic crossovers in the vicinity of a Mu insertion in the maize a1 gene. Genetics (2004) 0.96
Identification of nuclear localization signal that governs nuclear import of BRD7 and its essential roles in inhibiting cell cycle progression. J Cell Biochem (2006) 0.94
Aqueous solubility prediction based on weighted atom type counts and solvent accessible surface areas. J Chem Inf Model (2009) 0.93
Small molecules blocking the entry of severe acute respiratory syndrome coronavirus into host cells. J Virol (2004) 0.91
Activity of compounds from Chinese herbal medicine Rhodiola kirilowii (Regel) Maxim against HCV NS3 serine protease. Antiviral Res (2007) 0.91
Development of reliable aqueous solubility models and their application in druglike analysis. J Chem Inf Model (2007) 0.89
Drug-likeness analysis of traditional Chinese medicines: prediction of drug-likeness using machine learning approaches. Mol Pharm (2012) 0.89
Differentiation of murine embryonic stem cells induces progesterone receptor gene expression. Exp Cell Res (2005) 0.87
Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines. J Cheminform (2012) 0.87
A phosphotyrosine switch determines the antitumor activity of ERβ. J Clin Invest (2014) 0.86
Heteroepitaxial growth of GaP/ZnS nanocable with superior optoelectronic response. Nano Lett (2013) 0.85
ADME evaluation in drug discovery. 1. Applications of genetic algorithms to the prediction of blood-brain partitioning of a large set of drugs. J Mol Model (2002) 0.85
Network pharmacology study on the mechanism of traditional Chinese medicine for upper respiratory tract infection. Mol Biosyst (2014) 0.85
Negative effects of ADAMTS-7 and ADAMTS-12 on endplate cartilage differentiation. J Orthop Res (2012) 0.85
FHL family members suppress vascular endothelial growth factor expression through blockade of dimerization of HIF1α and HIF1β. IUBMB Life (2012) 0.84
Fast approaches for molecular polarizability calculations. J Phys Chem A (2007) 0.84
A network-based multi-target computational estimation scheme for anticoagulant activities of compounds. PLoS One (2011) 0.84
Platelet aggregation pathway network-based approach for evaluating compounds efficacy. Evid Based Complement Alternat Med (2013) 0.83
Antiviral compounds from traditional Chinese medicines Galla Chinese as inhibitors of HCV NS3 protease. Bioorg Med Chem Lett (2004) 0.83
Drug-likeness analysis of traditional Chinese medicines: 2. Characterization of scaffold architectures for drug-like compounds, non-drug-like compounds, and natural compounds from traditional Chinese medicines. J Cheminform (2013) 0.83
Potential synergism and inhibitors to multiple target enzymes of Xuefu Zhuyu Decoction in cardiac disease therapeutics: a computational approach. Bioorg Med Chem Lett (2006) 0.83
Stabilizing parallel G-quadruplex DNA by a new class of ligands: two non-planar alkaloids through interaction in lateral grooves. Biochimie (2009) 0.82
Frontal immunoaffinity chromatography with mass spectrometric detection: a method for finding active compounds from traditional Chinese herbs. Anal Chem (2003) 0.82
Application of a molecularly imprinted polymer for the effective recognition of different anti-epidermal growth factor receptor inhibitors. Anal Chem (2003) 0.81
Some basic data structures and algorithms for chemical generic programming. J Chem Inf Comput Sci (2004) 0.81
Downregulation and antiproliferative role of FHL3 in breast cancer. IUBMB Life (2011) 0.80
Probing the binding affinity of small-molecule natural products to the G-quadruplex in C-myc oncogene by electrospray ionization mass spectrometry. Rapid Commun Mass Spectrom (2010) 0.80
Aqua-bis(benzoato-κO)(5,5'-dimethyl-2,2'-bipyridine-κN,N')copper(II). Acta Crystallogr Sect E Struct Rep Online (2009) 0.80
Prediction of binding for a kind of non-peptic HCV NS3 serine protease inhibitors from plants by molecular docking and MM-PBSA method. Bioorg Med Chem (2006) 0.79
PIAS3 promotes homology-directed repair and distal non-homologous end joining. Oncol Lett (2013) 0.79
Xanthone glycosides from Polygala tenuifolia and their conformational analyses. J Nat Prod (2005) 0.79
CVDHD: a cardiovascular disease herbal database for drug discovery and network pharmacology. J Cheminform (2013) 0.79
Can the aggregation be a new approach for understanding the mechanism of Traditional Chinese Medicine? J Ethnopharmacol (2008) 0.78
Insights into the inhibition and mechanism of compounds against LPS-induced PGE2 production: a pathway network-based approach and molecular dynamics simulations. Integr Biol (Camb) (2014) 0.78
Modeling compound-target interaction network of traditional Chinese medicines for type II diabetes mellitus: insight for polypharmacology and drug design. J Chem Inf Model (2013) 0.78
The molecular mechanism and potential role of heat shock-induced p53 protein accumulation. Mol Cell Biochem (2013) 0.77
In situ synthesis of molecularly imprinted polymers on glass microspheres in a column. Anal Bioanal Chem (2007) 0.77
A Drug-Target Network-Based Approach to Evaluate the Efficacy of Medicinal Plants for Type II Diabetes Mellitus. Evid Based Complement Alternat Med (2013) 0.77
Affinitive separation and on-line identification of antitumor components from Peganum nigellastrum by coupling a chromatographic column of target analogue imprinted polymer with mass spectrometry. Anal Chem (2002) 0.77
Formation, recognition and bioactivities of a novel G-quadruplex in the STAT3 gene. Bioorg Med Chem Lett (2011) 0.77
Selective extraction of functional components derived from herb in plasma by using a molecularly imprinted polymer based on 2,2-bis(hydroxymethyl)butanol trimethacrylate. J Chromatogr B Analyt Technol Biomed Life Sci (2003) 0.77
Systems pharmacology strategies for anticancer drug discovery based on natural products. Mol Biosyst (2014) 0.77
A promising approach for understanding the mechanism of Traditional Chinese Medicine by the aggregation morphology. J Ethnopharmacol (2009) 0.77
A systematic study of chemogenomics of carbohydrates. Mol Biosyst (2014) 0.76
Frontal affinity chromatography combined on-line with mass spectrometry: a tool for the binding study of different epidermal growth factor receptor inhibitors. Anal Chem (2003) 0.76
Surface-initiated molecularly imprinted polymeric column: In situ synthesis and application for semi-preparative separation by high performance liquid chromatography. J Chromatogr A (2011) 0.76
[Definition and function identification of nucleus export signal of BRD7]. Zhong Nan Da Xue Xue Bao Yi Xue Ban (2011) 0.76
[PTEN loss correlates withthe clinical efficacy of lapatinib in HER2 positive metastatic breast cancer with trastuzumab-resistance]. Zhonghua Yi Xue Za Zhi (2015) 0.75
Spiraeosides A and B, two new diterpenoid glucosides from Spiraea japonica var. ovalifolia. Planta Med (2009) 0.75
EFFECTS OF LONG-TERM ALENDRONATE TREATMENT ON A LARGE SAMPLE OF PEDIATRIC PATIENTS WITH OSTEOGENESIS IMPERFECTA. Endocr Pract (2016) 0.75
Selective separation of active inhibitors of epidermal growth factor receptor from Caragana jubata by molecularly imprinted solid-phase extraction. J Chromatogr A (2003) 0.75
An extended aqueous solvation model based on atom-weighted solvent accessible surface areas: SAWSA v2.0 model. J Mol Model (2004) 0.75
Synthesis of molecularly imprinted polymers via ring-opening metathesis polymerization for solid-phase extraction of bisphenol A. Anal Bioanal Chem (2011) 0.75
[Construction and biological function of eukaryotic expression vector for myc-tagged HER2]. Xi Bao Yu Fen Zi Mian Yi Xue Za Zhi (2013) 0.75
Molecular docking studies of a group of hydroxamate inhibitors with gelatinase-A by molecular dynamics. J Comput Aided Mol Des (2002) 0.75
Molecular docking and molecular dynamics studies on the structure-activity relationship of fluoroquinolone for the HERG channel. Mol Biosyst (2014) 0.75
New Born radii deriving method for Generalized Born model. J Chem Inf Model (2005) 0.75
[Identification of a novel HLA allele A*29:49 using sequence based typing]. Zhonghua Yi Xue Yi Chuan Xue Za Zhi (2016) 0.75
[Cloning, eukaryotic expression and celluar localization of cysteine and glycine-rich protein 1]. Xi Bao Yu Fen Zi Mian Yi Xue Za Zhi (2013) 0.75