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SIML: A Fast SIMD Algorithm for Calculating LINGO Chemical Similarities on GPUs and CPUs

https://doi.org/10.1021/ci100011z
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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/(sici)1096-987x(19961115)17:14<1653::aid-jcc7>3.0.co;2-kopenalex-snapshot
A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape
inferredcites →https://doi.org/10.1002/jcc.20829openalex-snapshot
Accelerating molecular modeling applications with graphics processors
inferredcites →https://doi.org/10.1002/jcc.21209openalex-snapshot
Accelerating molecular dynamic simulation on graphics processing units
inferredcites →https://doi.org/10.1002/jcc.21307openalex-snapshot
PAPER—Accelerating parallel evaluations of ROCS
inferredcites →https://doi.org/10.1002/qsar.200330831openalex-snapshot
Approaches to Measure Chemical Similarity – a Review
inferredcites →https://doi.org/10.1016/j.parco.2011.09.001openalex-snapshot
PyCUDA and PyOpenCL: A scripting-based approach to GPU run-time code generation
inferredcites →https://doi.org/10.1021/ci00046a002openalex-snapshot
Atom pairs as molecular features in structure-activity studies: definition and applications
inferredcites →https://doi.org/10.1021/ci010132ropenalex-snapshot
Reoptimization of MDL Keys for Use in Drug Discovery
inferredcites →https://doi.org/10.1021/ci0496797openalex-snapshot
LINGO, an Efficient Holographic Text Based Method To Calculate Biophysical Properties and Intermolecular Similarities
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/ci6002152openalex-snapshot
Lingos, Finite State Machines, and Fast Similarity Searching
inferredcites →https://doi.org/10.1021/ci9803381openalex-snapshot
Unsupervised Data Base Clustering Based on Daylight's Fingerprint and Tanimoto Similarity: A Fast and Automated Way To Cluster Small and Large Data Sets
inferredcites →https://doi.org/10.1021/ja902302hopenalex-snapshot
970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13
inferredcites →https://doi.org/10.1021/jm040163oopenalex-snapshot
A Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein−Protein Interaction
inferredcites →https://doi.org/10.1021/jm9806143openalex-snapshot
SQ: A Program for Rapidly Producing Pharmacophorically Relevent Molecular Superpositions

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/9781118742785.ch5openalex-snapshot
STABILITY IN MOLECULAR FINGERPRINT COMPARISON
inferred← citeshttps://doi.org/10.1002/jcc.23603openalex-snapshot
gWEGA: GPU‐accelerated WEGA for molecular superposition and shape comparison
inferred← citeshttps://doi.org/10.1007/s10822-011-9429-xopenalex-snapshot
Drug discovery using very large numbers of patents. General strategy with extensive use of match and edit operations
inferred← citeshttps://doi.org/10.1007/s11030-012-9403-0openalex-snapshot
GSA: a GPU-accelerated structure similarity algorithm and its application in progressive virtual screening
inferred← citeshttps://doi.org/10.1016/b978-0-12-384988-5.00002-4openalex-snapshot
Large-Scale Chemical Informatics on GPUs
inferred← citeshttps://doi.org/10.1016/b978-0-12-388426-8.00015-xopenalex-snapshot
Works Cited
inferred← citeshttps://doi.org/10.1016/j.compchemeng.2016.01.001openalex-snapshot
A hybrid CPU-Graphics Processing Unit (GPU) approach for computationally efficient simulation-optimization
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.06.007openalex-snapshot
Topical perspective on massive threading and parallelism
inferred← citeshttps://doi.org/10.1016/j.procs.2011.04.219openalex-snapshot
GPU-accelerated Chemical Similarity Assessment for Large Scale Databases
inferred← citeshttps://doi.org/10.1021/ci100437eopenalex-snapshot
Using Inverted Indices for Accelerating LINGO Calculations
inferred← citeshttps://doi.org/10.1021/ci1004948openalex-snapshot
GPU Accelerated Chemical Similarity Calculation for Compound Library Comparison
inferred← citeshttps://doi.org/10.1021/ci200061popenalex-snapshot
Accelerating Two Algorithms for Large-Scale Compound Selection on GPUs
inferred← citeshttps://doi.org/10.1021/ci200164gopenalex-snapshot
Accelerating Chemical Database Searching Using Graphics Processing Units
inferred← citeshttps://doi.org/10.1021/ci200235eopenalex-snapshot
Anatomy of High-Performance 2D Similarity Calculations
inferred← citeshttps://doi.org/10.1021/ci200251aopenalex-snapshot
Error Bounds on the SCISSORS Approximation Method
inferred← citeshttps://doi.org/10.1021/ci400263topenalex-snapshot
Accelerated Conformational Entropy Calculations Using Graphic Processing Units
inferred← citeshttps://doi.org/10.1021/ci400264fopenalex-snapshot
SCISSORS: Practical Considerations
inferred← citeshttps://doi.org/10.1109/bibm.2014.6999307openalex-snapshot
Efficient parallel algorithm for compound comparisons on multi-GPUs
inferred← citeshttps://doi.org/10.1126/sciadv.aap7885openalex-snapshot
Deep reinforcement learning for de novo drug design
inferred← citeshttps://doi.org/10.1155/2015/950905openalex-snapshot
Accelerating Multiple Compound Comparison Using LINGO-Based Load-Balancing Strategies on Multi-GPUs
inferred← citeshttps://doi.org/10.1186/s13321-017-0234-yopenalex-snapshot
Comparative analysis of chemical similarity methods for modular natural products with a hypothetical structure enumeration algorithm
inferred← citeshttps://doi.org/10.14569/ijacsa.2019.0100505openalex-snapshot
Storage Consumption Reduction using Improved Inverted Indexing for Similarity Search on LINGO Profiles
inferred← citeshttps://doi.org/10.4155/fmc-2018-0076openalex-snapshot
A Review of Ligand-Based Virtual Screening Web Tools and Screening Algorithms in Large Molecular Databases in the Age of Big Data
inferred← citeshttps://doi.org/10.5936/csbj.201302009openalex-snapshot
METHODS FOR SIMILARITY-BASED VIRTUAL SCREENING
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