相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Bioactivity of Marine Streptomyces sp VITJS4: Interactions of Cytotoxic Phthalate Derivatives with Human Topoisomerase II α: An In Silico Molecular Docking Analysis
S. Jemimah Naine et al.
INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES (2018)
Towards unbiased and more versatile NMR-based structure elucidation: A powerful combination of CASE algorithms and DFT calculations
Alexei V. Buevich et al.
MAGNETIC RESONANCE IN CHEMISTRY (2018)
Molecular modeling studies of bromopyrrole alkaloids as potential antimalarial compounds: a DFT approach
Maryury C. Flores et al.
MEDICINAL CHEMISTRY RESEARCH (2018)
Antimicrobial activity and molecular docking studies of a novel anthraquinone from a marine-derived fungus Aspergillus versicolor
Weiyi Wang et al.
NATURAL PRODUCT RESEARCH (2018)
Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics
Zijuan Lai et al.
NATURE METHODS (2018)
Structure-based discovery of cytotoxic dimeric tetrahydroxanthones as potential topoisomerase I inhibitors from a marine-derived fungus
Guangwei Wu et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2018)
BPN, a marine-derived PTP1B inhibitor, activates insulin signaling and improves insulin resistance in C2C12 myotubes
Qi Xu et al.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2018)
Cheminformatic Insight into the Differences between Terrestrial and Marine Originated Natural Products
Jun Shang et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)
Marine Longilenes, Oxasqualenoids with Ser-Thr Protein Phosphatase 2A Inhibition Activity
Francisco Cen-Pacheco et al.
MARINE DRUGS (2018)
Astaxanthin ameliorates behavioral and biochemical alterations in in-vitro and in-vivo model of neuropathic pain
Kuhu Sharma et al.
NEUROSCIENCE LETTERS (2018)
Chetracins E and F, cytotoxic epipolythiodioxopiperazines from the marine-derived fungus Acrostalagmus luteoalbus HDN13-530
Guihong Yu et al.
RSC ADVANCES (2018)
Chemical analysis of the Alphaproteobacterium strain MOLA1416 associated with the marine lichen&IT Lichina pygmaea&IT
Delphine Parrot et al.
PHYTOCHEMISTRY (2018)
On the Mechanism of Action of Dragmacidins I and J, Two New Representatives of a New Class of Protein Phosphatase 1 and 2A Inhibitors
Patricia G. Cruz et al.
ACS OMEGA (2018)
SDTNBI: an integrated network and chemoinformatics tool for systematic prediction of drug-target interactions and drug repositioning
Zengrui Wu et al.
BRIEFINGS IN BIOINFORMATICS (2017)
Computational strategies to explore antimalarial thiazine alkaloid lead compounds based on an Australian marine sponge Plakortis Lita
Lilly Aswathy et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2017)
MINING MOLECULAR STRUCTURE DATABASES: IDENTIFICATION OF SMALL MOLECULES BASED ON FRAGMENTATION MASS SPECTROMETRY DATA
Franziska Hufsky et al.
MASS SPECTROMETRY REVIEWS (2017)
The ChEMBL database in 2017
Anna Gaulton et al.
NUCLEIC ACIDS RESEARCH (2017)
Discorhabdin alkaloids from Antarctic Latrunculia spp. sponges as a new class of cholinesterase inhibitors
Tanja Botic et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2017)
Using natural products for drug discovery: the impact of the genomics era
Mingzi M. Zhang et al.
EXPERT OPINION ON DRUG DISCOVERY (2017)
Data Resources for the Computer-Guided Discovery of Bioactive Natural Products
Ya Chen et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
Quantitative and Systems Pharmacology. 1. In Silico Prediction of Drug-Target Interactions of Natural Products Enables New Targeted Cancer Therapy
Jiansong Fang et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
Virtual Exploration of the Ring Systems Chemical Universe
Ricardo Visini et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
Structural rationale for the cross-resistance of tumor cells bearing the A399V variant of elongation factor eEF1A1 to the structurally unrelated didemnin B, ternatin, nannocystin A and ansatrienin B
Pedro A. Sanchez-Murcia et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2017)
Application of reverse docking for target prediction of marine compounds with anti-tumor activity
Fangling Chen et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2017)
Computer-Aided Drug Design Applied to Marine Drug Discovery: Meridianins as Alzheimer's Disease Therapeutic Agents
Laura Llorach-Pares et al.
MARINE DRUGS (2017)
α-Glucosidase and Protein Tyrosine Phosphatase 1B Inhibitory Activity of Plastoquinones from Marine Brown Alga Sargassum serratifolium
Md. Yousof Ali et al.
MARINE DRUGS (2017)
Discovery of DNA Topoisomerase I Inhibitors with Low-Cytotoxicity Based on Virtual Screening from Natural Products
Lan-Ting Xin et al.
MARINE DRUGS (2017)
Marine Diterpenes: Molecular Modeling of Thrombin Inhibitors with Potential Biotechnological Application as an Antithrombotic
Rebeca Cristina Costa Pereira et al.
MARINE DRUGS (2017)
Application of Computational Chemical Shift Prediction Techniques to the Cereoanhydride Structure ProblemCarboxylate Complications
Carla M. Saunders et al.
MARINE DRUGS (2017)
Current Status and Future Prospects of Marine Natural Products (MNPs) as Antimicrobials
Alka Choudhary et al.
MARINE DRUGS (2017)
Integrated discovery of FOXO1-DNA stabilizers from marine natural products to restore chemosensitivity to anti-EGFR-based therapy for metastatic lung cancer
Yingjia Sun et al.
MOLECULAR BIOSYSTEMS (2017)
Molecular Simulations of Disulfide-Rich Venom Peptides with Ion Channels and Membranes
Evelyne Deplazes
MOLECULES (2017)
An Updated Review on Marine Anticancer Compounds: The Use of Virtual Screening for the Discovery of Small-Molecule Cancer Drugs
Veronica Ruiz-Torres et al.
MOLECULES (2017)
Marine natural products
John W. Blunt et al.
NATURAL PRODUCT REPORTS (2017)
Applications of chemogenomic library screening in drug discovery
Lyn H. Jones et al.
NATURE REVIEWS DRUG DISCOVERY (2017)
antiSMASH 4.0-improvements in chemistry prediction and gene cluster boundary identification
Kai Blin et al.
NUCLEIC ACIDS RESEARCH (2017)
Purification and molecular docking study of angiotensin I-converting enzyme (ACE) inhibitory peptides from hydrolysates of marine sponge Stylotella aurantium
Seok-Chun Ko et al.
PROCESS BIOCHEMISTRY (2017)
Unequivocal determination of complex molecular structures using anisotropic NMR measurements
Yizhou Liu et al.
SCIENCE (2017)
Dicitrinone D, an antimitotic polyketide isolated from the marine-derived fungus Penicillium citrinum
Li Chen et al.
TETRAHEDRON (2017)
NPCARE: database of natural products and fractional extracts for cancer regulation
Hwanho Choi et al.
JOURNAL OF CHEMINFORMATICS (2017)
Natural Product Discovery Using Planes of Principal Component Analysis in R (PoPCAR)
Shaurya Chanana et al.
METABOLITES (2017)
Metabolomic Tools to Assess the Chemistry and Bioactivity of Endophytic Aspergillus Strain
Ahmed F. Tawfike et al.
CHEMISTRY & BIODIVERSITY (2017)
Ligand Based-Pharmacophore Modeling and Extended Bioactivity Prediction for Salinosporamide A, B and C from Marine Actinomycetes Salinispora tropica
Kesavan Dineshkumar et al.
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING (2017)
Evaluation of the inhibitory effects of eckol and dieckol isolated from edible brown alga Eisenia bicyclis on human monoamine oxidases A and B
Hyun Ah Jung et al.
ARCHIVES OF PHARMACAL RESEARCH (2017)
The marine-derived pachycladin diterpenoids as novel inhibitors of wild-type and mutant EGFR
Mohamed M. Mohyeldin et al.
BIOCHEMICAL PHARMACOLOGY (2017)
Computer-Assisted 3D Structure Elucidation of Natural Products using Residual Dipolar Couplings
Eduardo Troche-Pesqueira et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Design of efficient computational workflows for in silico drug repurposing
Quentin Vanhaelen et al.
DRUG DISCOVERY TODAY (2017)
CASSIS and SMIPS: promoter-based prediction of secondary metabolite gene clusters in eukaryotic genomes
Thomas Wolf et al.
BIOINFORMATICS (2016)
Current status and prospects of computational resources for natural product dereplication: a review
Ahmed Mohamed et al.
BRIEFINGS IN BIOINFORMATICS (2016)
Updates on drug-target network; facilitating polypharmacology and data integration by growth of DrugBank database
Farnaz Barneh et al.
BRIEFINGS IN BIOINFORMATICS (2016)
Secondary metabolites extracted from marine sponge associated Comamonas testosteroni and Citrobacter freundii as potential antimicrobials against MDR pathogens and hypothetical leads for VP40 matrix protein of Ebola virus: an in vitro and in silico investigation
Sinosh Skariyachan et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2016)
StreptomeDB 2.0-an extended resource of natural products produced by streptomycetes
Dennis Klementz et al.
NUCLEIC ACIDS RESEARCH (2016)
PubChem Substance and Compound databases
Sunghwan Kim et al.
NUCLEIC ACIDS RESEARCH (2016)
Automated Detection of Natural Halogenated Compounds from LC-MS Profiles-Application to the Isolation of Bioactive Chlorinated Compounds from Marine-Derived Fungi
Catherine Roullier et al.
ANALYTICAL CHEMISTRY (2016)
Deorphaning the Macromolecular Targets of the Natural Anticancer Compound Doliculide
Gisbert Schneider et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)
Advanced tools in marine natural drug discovery
Guojian Zhang et al.
CURRENT OPINION IN BIOTECHNOLOGY (2016)
An analysis of FDA-approved drugs: natural products and their derivatives
Eric Patridge et al.
DRUG DISCOVERY TODAY (2016)
Phylogenomic Analysis of Natural Products Biosynthetic Gene Clusters Allows Discovery of Arseno-Organic Metabolites in Model Streptomycetes
Pablo Cruz-Morales et al.
GENOME BIOLOGY AND EVOLUTION (2016)
Dihedral Angle-Based Sampling of Natural Product Polyketide Conformations: Application to Permeability Prediction
Qin Wang et al.
Journal of Chemical Information and Modeling (2016)
Innovation in the pharmaceutical industry: New estimates of R&D costs
Joseph A. DiMasi et al.
JOURNAL OF HEALTH ECONOMICS (2016)
Prioritizing Natural Product Diversity in a Collection of 146 Bacterial Strains Based on Growth and Extraction Protocols
Max Crüsemann et al.
JOURNAL OF NATURAL PRODUCTS (2016)
Synergistic Combination of CASE Algorithms and DFT Chemical Shift Predictions: A Powerful Approach for Structure Elucidation, Verification, and Revision
Alexei V. Buevich et al.
JOURNAL OF NATURAL PRODUCTS (2016)
Discovery of Novel Antiangiogenic Marine Natural Product Scaffolds
Hassan Y. Ebrahim et al.
MARINE DRUGS (2016)
Improved metabolite identification with MIDAS and MAGMa through MS/MS spectral dataset-driven parameter optimization
Dries Verdegem et al.
METABOLOMICS (2016)
Chemoinformatics: Achievements and Challenges, a Personal View
Johann Gasteiger
MOLECULES (2016)
The evolution of genome mining in microbes - a review
Nadine Ziemert et al.
NATURAL PRODUCT REPORTS (2016)
Marine natural products
John W. Blunt et al.
NATURAL PRODUCT REPORTS (2016)
Structure-based discovery of opioid analgesics with reduced side effects
Aashish Manglik et al.
NATURE (2016)
Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking
Mingxun Wang et al.
NATURE BIOTECHNOLOGY (2016)
systemsDock: a web server for network pharmacology-based prediction and analysis
Kun-Yi Hsin et al.
NUCLEIC ACIDS RESEARCH (2016)
Combined LC/UV/MS and NMR Strategies for the Dereplication of Marine Natural Products
Ignacio Perez-Victoria et al.
PLANTA MEDICA (2016)
Drugs and Drug Candidates from Marine Sources: An Assessment of the Current State of Play
David J. Newman et al.
PLANTA MEDICA (2016)
QSAR analysis of substituent effects on tambjamine anion transporters
Nicola J. Knight et al.
CHEMICAL SCIENCE (2016)
Computational approaches in target identification and drug discovery
Theodora Katsila et al.
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL (2016)
Antibiotic drug discovery
Wolfgang Wohlleben et al.
MICROBIAL BIOTECHNOLOGY (2016)
The secondary metabolite bioinformatics portal: Computational tools to facilitate synthetic biology of secondary metabolite production
Tilmann Weber et al.
SYNTHETIC AND SYSTEMS BIOTECHNOLOGY (2016)
Identification of Thiotetronic Acid Antibiotic Biosynthetic Pathways by Target-directed Genome Mining
Xiaoyu Tang et al.
ACS CHEMICAL BIOLOGY (2015)
Genome-Directed Lead Discovery: Biosynthesis, Structure Elucidation, and Biological Evaluation of Two Families of Polyene Macrolactams against Trypanosoma brucei
Christopher J. Schulze et al.
ACS CHEMICAL BIOLOGY (2015)
Antibacterial products of marine organisms
Tzi Bun Ng et al.
APPLIED MICROBIOLOGY AND BIOTECHNOLOGY (2015)
Design, synthesis and biological evaluation of tasiamide B derivatives as BACE1 inhibitors
Jian Liu et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2015)
Design and synthesis of novel 1,2-dithiolan-4-yl benzoate derivatives as PTP1B inhibitors
Jing Chen et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2015)
QSAR based docking studies of marine algal anticancer compounds as inhibitors of protein kinase B (PKBβ)
G. Dicky John Davis et al.
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES (2015)
Maximizing computational tools for successful drug discovery
Chanin Nantasenamat et al.
EXPERT OPINION ON DRUG DISCOVERY (2015)
ZINC 15-Ligand Discovery for Everyone
Teague Sterling et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Marine Peptides and Their Anti-Infective Activities
Hee Kyoung Kang et al.
MARINE DRUGS (2015)
QSAR-Assisted Virtual Screening of Lead-Like Molecules from Marine and Microbial Natural Sources for Antitumor and Antibiotic Drug Discovery
Florbela Pereira et al.
MOLECULES (2015)
Dereplication: racing to speed up the natural products discovery process
Susana P. Gaudencio et al.
NATURAL PRODUCT REPORTS (2015)
Computational approaches to natural product discovery
Marnix H. Medema et al.
NATURE CHEMICAL BIOLOGY (2015)
Genomes to natural products PRediction Informatics for Secondary Metabolomes (PRISM)
Michael A. Skinnider et al.
NUCLEIC ACIDS RESEARCH (2015)
Total Synthesis of Aquatolide
Jordy M. Saya et al.
ORGANIC LETTERS (2015)
Searching molecular structure databases with tandem mass spectra using CSI:FingerID
Kai Duehrkop et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2015)
MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics
James G. Jeffryes et al.
JOURNAL OF CHEMINFORMATICS (2015)
Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification
Felicity Allen et al.
METABOLOMICS (2015)
MIDAS: A Database-Searching Algorithm for Metabolite Identification in Metabolomics
Yingfeng Wang et al.
ANALYTICAL CHEMISTRY (2014)
Marine actinobacteria associated with marine organisms and their potentials in producing pharmaceutical natural products
Karuppiah Valliappan et al.
APPLIED MICROBIOLOGY AND BIOTECHNOLOGY (2014)
Metabolite identification through multiple kernel learning on fragmentation trees
Huibin Shen et al.
BIOINFORMATICS (2014)
Building blocks for automated elucidation of metabolites: natural product-likeness for candidate ranking
Kalai Vanii Jayaseelan et al.
BMC BIOINFORMATICS (2014)
Insights into Secondary Metabolism from a Global Analysis of Prokaryotic Biosynthetic Gene Clusters
Peter Cimermancic et al.
CELL (2014)
Biological Activity of Sporolides A and B from Salinispora tropica: in silico Target Prediction Using Ligand-Based Pharmacophore Mapping and in vitro activity Validation on HIV-1 Reverse Transcriptase
Kesavan Dineshkumar et al.
CHEMICAL BIOLOGY & DRUG DESIGN (2014)
Motif-Independent Prediction of a Secondary Metabolism Gene Cluster Using Comparative Genomics: Application to Sequenced Genomes of Aspergillus and Ten Other Filamentous Fungal Species
Itaru Takeda et al.
DNA RESEARCH (2014)
Marine Natural Products Acting on the Acetylcholine-Binding Protein and Nicotinic Receptors: From Computer Modeling to Binding Studies and Electrophysiology
Denis Kudryavtsev et al.
MARINE DRUGS (2014)
Dereplication Strategies for Targeted Isolation of New Antitrypanosomal Actinosporins A and B from a Marine Sponge Associated-Actinokineospora sp EG49
Usama Ramadan Abdelmohsen et al.
MARINE DRUGS (2014)
Metabolomic Tools for Secondary Metabolite Discovery from Marine Microbial Symbionts
Lynsey Macintyre et al.
MARINE DRUGS (2014)
A Chemoinformatics Approach to the Discovery of Lead-Like Molecules from Marine and Microbial Sources En Route to Antitumor and Antibiotic Drugs
Florbela Pereira et al.
MARINE DRUGS (2014)
Lamellarin O, a Pyrrole Alkaloid from an Australian Marine Sponge, Ianthella sp., Reverses BCRP Mediated Drug Resistance in Cancer Cells
Xiao-Cong Huang et al.
MARINE DRUGS (2014)
New kids on the block: novel informatics methods for natural product discovery
Franziska Hufsky et al.
NATURAL PRODUCT REPORTS (2014)
Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus
Daniel Reker et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2014)
Computational Methods in Drug Discovery
Gregory Sliwoski et al.
PHARMACOLOGICAL REVIEWS (2014)
Integrated Metabolomics Approach Facilitates Discovery of an Unpredicted Natural Product Suite from Streptomyces coelicolor M145
Ashley M. Sidebottom et al.
ACS CHEMICAL BIOLOGY (2013)
Natural products: A continuing source of novel drug leads
Gordon M. Cragg et al.
BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS (2013)
Genome Mining Expands the Chemical Diversity of the Cyanobactin Family to Include Highly Modified Linear Peptides
Niina Leikoski et al.
CHEMISTRY & BIOLOGY (2013)
In silico Comparison of Antimycobacterial Natural Products with Known Antituberculosis Drugs
Marlene Espinoza-Moraga et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
Predictions of BuChE Inhibitors Using Support Vector Machine and Naive Bayesian Classification Techniques in Drug Discovery
Jiansong Fang et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
MetFusion: integration of compound identification strategies
Michael Gerlich et al.
JOURNAL OF MASS SPECTROMETRY (2013)
Interactions of acetylcholine binding site residues contributing to nicotinic acetylcholine receptor gating: Role of residues Y93, Y190, K145 and D200
Prema L. Mallipeddi et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2013)
Development of a Natural Products Database from the Biodiversity of Brazil
Marilia Valli et al.
JOURNAL OF NATURAL PRODUCTS (2013)
Recent advances in the structure elucidation of small organic molecules by the LSD software
Bertrand Plainchont et al.
MAGNETIC RESONANCE IN CHEMISTRY (2013)
Marine Pharmacology in 2009-2011: Marine Compounds with Antibacterial, Antidiabetic, Antifungal, Anti-Inflammatory, Antiprotozoal, Antituberculosis, and Antiviral Activities; Affecting the Immune and Nervous Systems, and other Miscellaneous Mechanisms of Action
Alejandro M. S. Mayer et al.
MARINE DRUGS (2013)
LipidBlast in silico tandem mass spectrometry database for lipid identification
Tobias Kind et al.
NATURE METHODS (2013)
NPACT: Naturally Occurring Plant-based Anti-cancer Compound-Activity-Target database
Manu Mangal et al.
NUCLEIC ACIDS RESEARCH (2013)
HMDB 3.0-The Human Metabolome Database in 2013
David S. Wishart et al.
NUCLEIC ACIDS RESEARCH (2013)
LC/MS Untargeted Metabolomics for Prioritizing Marine Invertebrate-Associated Bacteria for Discovery of Natural Products
GA Ellis et al.
PLANTA MEDICA (2013)
AfroDb: A Select Highly Potent and Diverse Natural Product Library from African Medicinal Plants
Fidele Ntie-Kang et al.
PLOS ONE (2013)
HIM-herbal ingredients in-vivo metabolism database
Hong Kang et al.
JOURNAL OF CHEMINFORMATICS (2013)
Metabolite identification and molecular fingerprint prediction through machine learning
Markus Heinonen et al.
BIOINFORMATICS (2012)
In silico identification software (ISIS): a machine learning approach to tandem mass spectral identification of lipids
Lars J. Kangas et al.
BIOINFORMATICS (2012)
Lessons from the Past and Charting the Future of Marine Natural Products Drug Discovery and Chemical Biology
William H. Gerwick et al.
CHEMISTRY & BIOLOGY (2012)
Discovery of 2-(2-Benzoxazoyl amino)-4-Aryl-5-Cyanopyrimidine as Negative Allosteric Modulators (NAMs) of Metabotropic Glutamate Receptor 5 (mGlu5): From an Artificial Neural Network Virtual Screen to an In Vivo Tool Compound
Ralf Mueller et al.
CHEMMEDCHEM (2012)
The Correct Structure of Aquatolide-Experimental Validation of a Theoretically-Predicted Structural Revision
Michael W. Lodewyk et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Diagnosing the decline in pharmaceutical R&D efficiency
Jack W. Scannell et al.
NATURE REVIEWS DRUG DISCOVERY (2012)
Substructure-based annotation of high-resolution multistage MSn spectral trees
Lars Ridder et al.
RAPID COMMUNICATIONS IN MASS SPECTROMETRY (2012)
Biology-Oriented Synthesis
Stefan Wetzel et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2011)
PLS-DA - Docking Optimized Combined Energetic Terms (PLSDA-DOCET) Protocol: A Brief Evaluation
Sorin Avram et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
HMMER web server: interactive sequence similarity searching
Robert D. Finn et al.
NUCLEIC ACIDS RESEARCH (2011)
TCM Database@Taiwan: The World's Largest Traditional Chinese Medicine Database for Drug Screening In Silico
Calvin Yu-Chian Chen
PLOS ONE (2011)
In silico fragmentation for computer assisted identification of metabolite mass spectra
Sebastian Wolf et al.
BMC BIOINFORMATICS (2010)
MZmine 2: Modular framework for processing, visualizing, and analyzing mass spectrometry-based molecular profile data
Tomas Pluskal et al.
BMC BIOINFORMATICS (2010)
Successful Applications of Computer Aided Drug Discovery: Moving Drugs from Concept to the Clinic
Tanaji T. Talele et al.
CURRENT TOPICS IN MEDICINAL CHEMISTRY (2010)
SMURF: Genomic mapping of fungal secondary metabolite clusters
Nora Khaldi et al.
FUNGAL GENETICS AND BIOLOGY (2010)
ChemSpider: An Online Chemical Information Resource
Harry E. Pence et al.
JOURNAL OF CHEMICAL EDUCATION (2010)
Discovery of Novel Allosteric Modulators of Metabotropic Glutamate Receptor Subtype 5 Reveals Chemical and Functional Diversity and In Vivo Activity in Rat Behavioral Models of Anxiolytic and Antipsychotic Activity
Alice L. Rodriguez et al.
MOLECULAR PHARMACOLOGY (2010)
High-throughput crystallography for structural genomics
Andrzej Joachimiak
CURRENT OPINION IN STRUCTURAL BIOLOGY (2009)
Structure-based drug design and modern medicine
R. Vijayakrishnan
JOURNAL OF POSTGRADUATE MEDICINE (2009)
Predicting new molecular targets for known drugs
Michael J. Keiser et al.
NATURE (2009)
Predicting drug side-effects by chemical systems biology
Nicholas P. Tatonetti et al.
GENOME BIOLOGY (2009)
Towards de novo identification of metabolites by analyzing tandem mass spectra
Sebastian Boecker et al.
BIOINFORMATICS (2008)
Natural products in drug discovery
Alan L. Harvey
DRUG DISCOVERY TODAY (2008)
Natural product-likeness score and its application for prioritization of compound libraries
Peter Ertl et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)
ClustScan: an integrated program package for the semi-automatic annotation of modular biosynthetic gene clusters and in silico prediction of novel chemical structures
Antonio Starcevic et al.
NUCLEIC ACIDS RESEARCH (2008)
The future of high-throughput screening
Lorenz M. Mayr et al.
JOURNAL OF BIOMOLECULAR SCREENING (2008)
Computer-aided drug design: the next 20 years
John H. Van Drie
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2007)
Genome sequencing reveals complex secondary metabolome in the marine actinomycete Salinispora tropica
Daniel W. Udwary et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2007)
What has computer-aided molecular design ever done for drug discovery?
David E. Clark
EXPERT OPINION ON DRUG DISCOVERY (2006)
XCMS: Processing mass spectrometry data for metabolite profiling using Nonlinear peak alignment, matching, and identification
CA Smith et al.
ANALYTICAL CHEMISTRY (2006)
Can we rationally design promiscuous drugs?
AL Hopkins et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2006)
Charting biologically relevant chemical space: A structural classification of natural products (SCONP)
MA Koch et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
Bioactive microbial metabolites - A personal view
J Berdy
JOURNAL OF ANTIBIOTICS (2005)
Structure elucidator: A versatile expert system for molecular structure elucidation from 1D and 2D NMR data and molecular fragments
ME Elyashberg et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
Structure elucidation from 2D NMR spectra using the StrucEluc expert system:: Detection and removal of contradictions in the data
SG Molodtsov et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
Computer-assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system
KA Blinov et al.
MAGNETIC RESONANCE IN CHEMISTRY (2003)
Complete genome sequence and comparative analysis of the industrial microorganism Streptomyces avermitilis
H Ikeda et al.
NATURE BIOTECHNOLOGY (2003)
Complete genome sequence of the model actinomycete Streptomyces coelicolor A3(2)
SD Bentley et al.
NATURE (2002)
SENECA: A platform-independent, distributed, and parallel system for computer-assisted structure elucidation in organic chemistry
C Steinbeck
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2001)
Cycloshermilamine D, a new pyridoacridine from the marine tunicate Cystodytes violatinctus
G Koren-Goldshlager et al.
JOURNAL OF NATURAL PRODUCTS (2000)