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Accuracy of binding mode prediction with a cascadic stochastic tunneling method

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Outgoing claims: the papers this work cites, builds on, or argues with.

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Application of the stochastic tunneling method to high throughput database screening
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Further development of hydrogen bond functions for use in determining energetically favorable binding sites on molecules of known structure. 1. Ligand probe groups with the ability to form two hydrogen bonds
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Further development of hydrogen bond functions for use in determining energetically favorable binding sites on molecules of known structure. 2. Ligand probe groups with the ability to form more than two hydrogen bonds
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Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
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Stochastic optimization methods for structure prediction of biomolecular nanoscale systems
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Empirical free energy calculations of ligand-protein crystallographic complexes. I. Knowledge-based ligand-protein interaction potentials applied to the prediction of human immunodeficiency virus 1 protease binding affinity
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Stochastic Tunneling Approach for Global Minimization of Complex Potential Energy Landscapes
inferredcites →https://doi.org/10.1126/science.1096361openalex-snapshot
The Many Roles of Computation in Drug Discovery
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An Antibody exo Diels-Alderase Inhibitor Complex at 1.95 Angstrom Resolution
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Molecular Recognition and Docking Algorithms
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Fragment-Based Flexible Ligand Docking by Evolutionary Optimization

What points at this work

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

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Structure‐Based Approaches to Antibiotic Drug Discovery
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Docking Methods for Virtual Screening: Principles and Recent Advances
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Modeling loop backbone flexibility in receptor‐ligand docking simulations
inferred← citeshttps://doi.org/10.1002/prot.21607openalex-snapshot
Receptor‐specific scoring functions derived from quantum chemical models improve affinity estimates for in‐silico drug discovery
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Automated site preparation in physics‐based rescoring of receptor ligand complexes
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hERG K+ channel-associated cardiac effects of the antidepressant drug desipramine
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In Silico Discovery of a Compound with Nanomolar Affinity to Antithrombin Causing Partial Activation and Increased Heparin Affinity
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7-Alkyl-3-benzylcoumarins: A Versatile Scaffold for the Development of Potent and Selective Cannabinoid Receptor Agonists and Antagonists
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Flexible Side Chain Models Improve Enrichment Rates in In Silico Screening
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Acceleration of drug discovery process on GPU
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Parallelization of Virtual Screening in Drug Discovery on Massively Parallel Architectures
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Accelerating multiple target drug screening on GPUs
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High throughput in-silico screening against flexible protein receptors
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High throughput simulation methods for protein ligand docking
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Recent Advances and Future Trend on the Emerging Role of GPUs as Platforms for Virtual Screening-Based Drug Discovery
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