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。Repurposed Antiviral Drugs for Covid-19-Interim WHO Solidarity Trial Results
NEW ENGLAND JOURNAL OF MEDICINE (2021)
Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking
Marion Schuller et al.
SCIENCE ADVANCES (2021)
Mass spectrometry reveals potential of β-lactams as SARS-CoV-2 Mpro inhibitors
Tika R. Malla et al.
CHEMICAL COMMUNICATIONS (2021)
Thermodynamic profiling for fragment-based lead discovery and optimization
Gyorgy G. Ferenczy et al.
EXPERT OPINION ON DRUG DISCOVERY (2020)
Comparative therapeutic efficacy of remdesivir and combination lopinavir, ritonavir, and interferon beta against MERS-CoV
Timothy P. Sheahan et al.
NATURE COMMUNICATIONS (2020)
The species Severe acute respiratory syndrome-related coronavirus: classifying 2019-nCoV and naming it SARS-CoV-2
Alexander E. Gorbalenya et al.
NATURE MICROBIOLOGY (2020)
Research and Development on Therapeutic Agents and Vaccines for COVID-19 and Related Human Coronavirus Diseases
Cynthia Liu et al.
ACS CENTRAL SCIENCE (2020)
Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors
Zhenming Jin et al.
NATURE (2020)
A Trial of Lopinavir-Ritonavir in Adults Hospitalized with Severe Covid-19
B. Cao et al.
NEW ENGLAND JOURNAL OF MEDICINE (2020)
F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening
Jan Wollenhaupt et al.
STRUCTURE (2020)
Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease
Alice Douangamath et al.
NATURE COMMUNICATIONS (2020)
Viral macrodomains: a structural and evolutionary assessment of the pharmacological potential
Johannes Gregor Matthias Rack et al.
OPEN BIOLOGY (2020)
Conservation and Relevance of Pharmacophore Point Types
Tobias Fehlmann et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Fragment Hits: What do They Look Like and How do They Bind?
Fabrizio Giordanetto et al.
JOURNAL OF MEDICINAL CHEMISTRY (2019)
MLL-fusion-driven leukemia requires SETD2 to safeguard genomic integrity
Anna Skucha et al.
NATURE COMMUNICATIONS (2018)
A High-Resolution In Vivo Atlas of the Human Brain's Serotonin System
Vincent Beliveau et al.
JOURNAL OF NEUROSCIENCE (2017)
Multi-target Fragments Display Versatile Binding Modes
Malgorzata N. Drwal et al.
MOLECULAR INFORMATICS (2017)
A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density
Nicholas M. Pearce et al.
NATURE COMMUNICATIONS (2017)
The XChemExplorer graphical workflow tool for routine or large-scale protein-ligand structure determination
Tobias Krojer et al.
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY (2017)
Gentle, fast and effective crystal soaking by acoustic dispensing
Patrick M. Collins et al.
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY (2017)
Structure-based Virtual Screening Approaches in Kinase-directed Drug Discovery
David Bajusz et al.
CURRENT TOPICS IN MEDICINAL CHEMISTRY (2017)
Opportunity Knocks: Organic Chemistry for Fragment-Based Drug Discovery (FBDD)
Christopher W. Murray et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)
Contemporary developments in the discovery of selective factor Xa inhibitors: A review
Nirav R. Patel et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2016)
Design Principles for Fragment Libraries: Maximizing the Value of Learnings from Pharma Fragment-Based Drug Discovery (FBDD) Programs for Use in Academia
Gyoergy M. Keseru et al.
JOURNAL OF MEDICINAL CHEMISTRY (2016)
Impact of Binding Site Comparisons on Medicinal Chemistry and Rational Molecular Design
Christiane Ehrt et al.
JOURNAL OF MEDICINAL CHEMISTRY (2016)
On the enthalpic preference of fragment binding
Gyoergy G. Ferenczy et al.
MEDCHEMCOMM (2016)
The Conserved Coronavirus Macrodomain Promotes Virulence and Suppresses the Innate Immune Response during Severe Acute Respiratory Syndrome Coronavirus Infection
Anthony R. Fehr et al.
MBIO (2016)
The FTMap family of web servers for determining and characterizing ligand-binding hot spots of proteins
Dima Kozakov et al.
NATURE PROTOCOLS (2015)
Ligand deconstruction: Why some fragment binding positions are conserved and others are not
Dima Kozakov et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2015)
Lessons from Hot Spot Analysis for Fragment-Basec Drug Discovery
David R. Hall et al.
TRENDS IN PHARMACOLOGICAL SCIENCES (2015)
Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?
David Bajusz et al.
JOURNAL OF CHEMINFORMATICS (2015)
Large Scale Meta-Analysis of Fragment-Based Screening Campaigns: Privileged Fragments and Complementary Technologies
Peter S. Kutchukian et al.
JOURNAL OF BIOMOLECULAR SCREENING (2015)
Advantages of crystallographic fragment screening: Functional and mechanistic insights from a powerful platform for efficient drug discovery
Disha Patel et al.
PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY (2014)
Natural-product-derived fragments for fragment-based ligand discovery
Bjoern Over et al.
NATURE CHEMISTRY (2013)
Thermodynamics of Fragment Binding
Gyoergy G. Ferenczy et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Sinefungin Derivatives as Inhibitors and Structure Probes of Protein Lysine Methyltransferase SETD2
Weihong Zheng et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
ChEMBL: a large-scale bioactivity database for drug discovery
Anna Gaulton et al.
NUCLEIC ACIDS RESEARCH (2012)
ZINCPharmer: pharmacophore search of the ZINC database
David Ryan Koes et al.
NUCLEIC ACIDS RESEARCH (2012)
Pharmer: Efficient and Exact Pharmacophore Search
David Ryan Koes et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Fragment-Based Deconstruction of Bcl-xL Inhibitors
Sarah Barelier et al.
JOURNAL OF MEDICINAL CHEMISTRY (2010)
Three-Dimensional Pharmacophore Methods in Drug Discovery
Andrew R. Leach et al.
JOURNAL OF MEDICINAL CHEMISTRY (2010)
New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays
Jonathan B. Baell et al.
JOURNAL OF MEDICINAL CHEMISTRY (2010)
Fragment-based identification of druggable 'hot spots' of proteins using Fourier domain correlation techniques
Ryan Brenke et al.
BIOINFORMATICS (2009)
Novel Method for Generating Structure-Based Pharmacophores Using Energetic Analysis
Noeris K. Salam et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
Dynamic histone H3 methylation during gene induction: HYPB/Setd2 mediates all H3K36 trimethylation
John W. Edmunds et al.
EMBO JOURNAL (2008)
Extra precision glide: Docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes
Richard A. Friesner et al.
JOURNAL OF MEDICINAL CHEMISTRY (2006)
ErG: 2D pharmacophore descriptions for scaffold hopping
N Stiefl et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)
Lead hopping using SVM and 3D pharmacophore fingerprints
JC Saeh et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)
Fragment-based lead discovery
DC Rees et al.
NATURE REVIEWS DRUG DISCOVERY (2004)
Higher-end serotonin receptors:: 5-HT5, 5-HT6, and 5-HT7
RA Glennon
JOURNAL OF MEDICINAL CHEMISTRY (2003)
Identification of diverse database subsets using property-based and fragment-based molecular descriptions
M Ashton et al.
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS (2002)
The consequences of translational and rotational entropy lost by small molecules on binding to proteins
CW Murray et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2002)
Thrombin generation and its inhibition: a review of the scientific basis and mechanism of action of anticoagulant therapies
CPR Walker et al.
BRITISH JOURNAL OF ANAESTHESIA (2002)
Pharmacophore fingerprinting. 2. Application to primary library design
MJ McGregor et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2000)