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Data Management System for Distributed Virtual Screening
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/jcc.540040211openalex-snapshot
CHARMM : A program for macromolecular energy, minimization, and dynamics calculations
inferredcites →https://doi.org/10.1002/jcc.540100208openalex-snapshot
Optimization of parameters for semiempirical methods I. Method
inferredcites →https://doi.org/10.1002/jcc.540130714openalex-snapshot
Validation of the general purpose QUANTA ®3.2/CHARMm® force field
inferredcites →https://doi.org/10.1002/prot.22028openalex-snapshot
Structure‐based tailoring of compound libraries for high‐throughput screening: Discovery of novel EphB4 kinase inhibitors
inferredcites →https://doi.org/10.1002/prot.340080302openalex-snapshot
Automated docking of substrates to proteins by simulated annealing
inferredcites →https://doi.org/10.1007/s10822-006-9060-4openalex-snapshot
Development and validation of a modular, extensible docking program: DOCK 5
inferredcites →https://doi.org/10.1016/0022-2836(82)90153-xopenalex-snapshot
A geometric approach to macromolecule-ligand interactions
inferredcites →https://doi.org/10.1016/s0959-440x(00)00195-0openalex-snapshot
Statistical potentials and scoring functions applied to protein–ligand binding
inferredcites →https://doi.org/10.1016/s1093-3263(01)00125-5openalex-snapshot
Consensus scoring for ligand/protein interactions
inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
inferredcites →https://doi.org/10.1021/ci050488topenalex-snapshot
High-Throughput Calculation of Protein−Ligand Binding Affinities: Modification and Adaptation of the MM-PBSA Protocol to Enterprise Grid Computing
inferredcites →https://doi.org/10.1021/ja0573108openalex-snapshot
In Silico Discovery of β-Secretase Inhibitors
inferredcites →https://doi.org/10.1021/jm0306430openalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
inferredcites →https://doi.org/10.1021/jm030644sopenalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening
inferredcites →https://doi.org/10.1021/jm030827eopenalex-snapshot
Discovery of a Potent and Selective Protein Kinase CK2 Inhibitor by High-Throughput Docking
inferredcites →https://doi.org/10.1021/jm049726mopenalex-snapshot
Efficient Evaluation of Binding Free Energy Using Continuum Electrostatics Solvation
inferredcites →https://doi.org/10.1021/jm0505765openalex-snapshot
Identification of Novel Parasitic Cysteine Protease Inhibitors by Use of Virtual Screening. 2. The Available Chemical Directory
inferredcites →https://doi.org/10.1021/jm060838iopenalex-snapshot
Automatic and Efficient Decomposition of Two-Dimensional Structures of Small Molecules for Fragment-Based High-Throughput Docking
inferredcites →https://doi.org/10.1021/jm070654jopenalex-snapshot
Discovery of Kinase Inhibitors by High-Throughput Docking and Scoring Based on a Transferable Linear Interaction Energy Model
inferredcites →https://doi.org/10.1021/jm800242qopenalex-snapshot
Is Quantum Mechanics Necessary for Predicting Binding Free Energy?
inferredcites →https://doi.org/10.1021/jm990352kopenalex-snapshot
Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins
inferredcites →https://doi.org/10.1126/science.1096361openalex-snapshot
The Many Roles of Computation in Drug Discovery
inferredcites →https://doi.org/10.1186/1471-2105-9-126openalex-snapshot
DOVIS: an implementation for high-throughput virtual screening using AutoDock
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/cmdc.201000085openalex-snapshot
High‐Throughput Virtual Screening Using Quantum Mechanical Probes: Discovery of Selective Kinase Inhibitors
inferred← citeshttps://doi.org/10.1002/cpe.3498openalex-snapshot
A multi‐infrastructure gateway for virtual drug screening
inferred← citeshttps://doi.org/10.1002/jmr.1077openalex-snapshot
Challenges and advances in computational docking: 2009 in review
inferred← citeshttps://doi.org/10.1002/wcms.1535openalex-snapshot
Expanding the boundaries of ligand–target modeling by exascale calculations
inferred← citeshttps://doi.org/10.1007/978-3-319-69953-0_1openalex-snapshot
HHVSF: A Framework to Accelerate Drug-Based High-Throughput Virtual Screening on High-Performance Computers
inferred← citeshttps://doi.org/10.1007/978-3-642-53914-5_47openalex-snapshot
A Similarity-Based Grouping Method for Molecular Docking in Distributed System
inferred← citeshttps://doi.org/10.1007/s10822-011-9465-6openalex-snapshot
VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface
inferred← citeshttps://doi.org/10.1007/s10822-016-9953-9openalex-snapshot
Yada: a novel tool for molecular docking calculations
inferred← citeshttps://doi.org/10.1016/j.jmgm.2010.08.007openalex-snapshot
Complementing ultrafast shape recognition with an optical isomerism descriptor
inferred← citeshttps://doi.org/10.1109/chinagrid.2010.40openalex-snapshot
A Data Management System for Pre-docking in Large-Scale Virtual Screening
inferred← citeshttps://doi.org/10.1109/chinagrid.2011.32openalex-snapshot
An Extensible Database Management System for Large-Scale Virtual Screening
inferred← citeshttps://doi.org/10.1109/chinagrid.2012.26openalex-snapshot
A Hadoop-based Massive Molecular Data Storage Solution for Virtual Screening
inferred← citeshttps://doi.org/10.2174/1568026618666180821145215openalex-snapshot
Parallelization of Molecular Docking: A Review
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