autodock gpu-opencl version (AUTODOCK GmbH)
90
Structured Review
AUTODOCK GmbH
autodock gpu-opencl version
Autodock Gpu Opencl Version, supplied by AUTODOCK GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/autodock-gpu/autodock+gpu+opencl+version/pm40652670-324-8-4
Average 90 stars, based on 1 article reviews
Autodock Gpu Opencl Version, supplied by AUTODOCK GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/autodock-gpu/autodock+gpu+opencl+version/pm40652670-324-8-4
Average 90 stars, based on 1 article reviews
autodock gpu-opencl version - by Bioz Stars,
2026-09
90/100 stars
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Drug discovery:Article Title: Advancements in protein structure prediction: A comparative overview of AlphaFold and its derivatives. Article Snippet: This review provides a comprehensive analysis of AlphaFold (AF) and its derivatives (AF2 and AF3) in protein structure prediction.. These tools have revolutionized structural biology with their highly accurate predictions, driving progress in protein modeling, drug discovery, and the study of protein dynamics.. Its exceptional accuracy has redefined our understanding of protein folding, which enables groundbreaking advancements in protein design, disease research and discusses future integration with experimental techniques. Article Title: Improving Covalent and Noncovalent Molecule Generation via Reinforcement Learning with Functional Fragments. Article Snippet: Small-molecule drugs play a critical role in cancer therapy by selectively targeting key signaling pathways that drive tumor growth.. While deep learning models have advanced drug discovery, there remains a lack of generative frameworks for de novo covalent molecule design using a fragment-based approach.. To address this, we propose MOFF (MOlecule generation with Functional Fragments), a reinforcement learning framework for molecule generation. Article Title: Design of an Orally Bioavailable Small Molecule That Modulates the Microtubule-Associated Protein Tau's Pre-mRNA Splicing. Article Snippet: Frontotemporal dementia with parkinsonism linked to chromosome 17 (FTDP-17) is caused by the aberrant alternative pre-mRNA splicing of microtubule-associated protein tau (MAPT) exon 10, the inclusion of which encodes a toxic tau protein harboring four microtubule domains (4R tau).. Here, we describe the design of an RNA-targeted small molecule that thermodynamically stabilizes the structure of a pre-mRNA splicing regulator element in the MAPT pre-mRNA exon 10-intron 10 junction to reduce the inclusion of exon 10 and hence 4R tau abundance.. Structure-guided drug design was used to obtain compounds that form a network of specific interactions to the RNA, including multiple interactions between a single nucleotide (nt) A-bulge and the Hoogsteen face of a closing GC base pair, the latter of which was enabled by the design of base triple interactions. Article Title: Structural Determinants of Buprenorphine Partial Agonism at the μ‑Opioid Receptor Article Snippet: Subsequently, Article Title: Identification of novel ACE inhibitory peptides from Nannochloropsis oculata through peptidomics, in silico screening and molecular docking. Article Snippet: The protein of Nannochloropsis oculata, a single-cell marine microalga, was hydrolyzed by different enzymes.. The low-molecular-weight fraction of the trypsin hydrolysate exhibited the best angiotensin-converting enzyme inhibitory (ACE–I) activity and possessed diverse peptide sequences.. After in silico screening and in vitro verification, three novel high-activity peptides were identified. Article Title: Identifying Potent Compounds Using Pairwise Consensus Methods. Article Snippet: Get e-Alerts PHARMACEUTICAL MODELING | May 14, 2025 Identifying Potent Compounds Using Pairwise Consensus Methods , , , , , , , and Journal of Chemical Information and Modeling Cite this: J. Chem.. Inf.. Model. 2025, XXXX, XXX, XXX-XXX https://doi.org/10.1021/acs.jcim.5c00942 © 2025 American Chemical Society Request reuse permissions Cite Share Jump to Marc Xu Chenyang Wu Shiyu Wang Wenjin Zhan Liwei Guo Yi Li Horst Vogel* Shuguang Yuan* Open PDF Supporting Information (1) Article Views 227 Altmetric Citations Learn about these metrics Published May 14, 2025 5/29/25, 12:55 PM Identifying Potent Compounds Using Pairwise Consensus Methods | Journal of Chemical Information and Modeling https://pubs.acs.org/doi/10.1021/acs.jcim.5c00942 2/27 Molecular docking is a widely used method within the in silico compound screening process of modern drug discovery. Article Title: Development of an Integrated Computational Pipeline for PARP-1 Inhibitor Screening Using Hybrid Virtual Screening and Molecular Dynamics Simulations. Article Snippet: While Refining:Article Title: Advancements in protein structure prediction: A comparative overview of AlphaFold and its derivatives. Article Snippet: This review provides a comprehensive analysis of AlphaFold (AF) and its derivatives (AF2 and AF3) in protein structure prediction.. These tools have revolutionized structural biology with their highly accurate predictions, driving progress in protein modeling, drug discovery, and the study of protein dynamics.. Its exceptional accuracy has redefined our understanding of protein folding, which enables groundbreaking advancements in protein design, disease research and discusses future integration with experimental techniques. Article Title: Improving Covalent and Noncovalent Molecule Generation via Reinforcement Learning with Functional Fragments. Article Snippet: Small-molecule drugs play a critical role in cancer therapy by selectively targeting key signaling pathways that drive tumor growth.. While deep learning models have advanced drug discovery, there remains a lack of generative frameworks for de novo covalent molecule design using a fragment-based approach.. To address this, we propose MOFF (MOlecule generation with Functional Fragments), a reinforcement learning framework for molecule generation. Article Title: Design of an Orally Bioavailable Small Molecule That Modulates the Microtubule-Associated Protein Tau's Pre-mRNA Splicing. Article Snippet: Frontotemporal dementia with parkinsonism linked to chromosome 17 (FTDP-17) is caused by the aberrant alternative pre-mRNA splicing of microtubule-associated protein tau (MAPT) exon 10, the inclusion of which encodes a toxic tau protein harboring four microtubule domains (4R tau).. Here, we describe the design of an RNA-targeted small molecule that thermodynamically stabilizes the structure of a pre-mRNA splicing regulator element in the MAPT pre-mRNA exon 10-intron 10 junction to reduce the inclusion of exon 10 and hence 4R tau abundance.. Structure-guided drug design was used to obtain compounds that form a network of specific interactions to the RNA, including multiple interactions between a single nucleotide (nt) A-bulge and the Hoogsteen face of a closing GC base pair, the latter of which was enabled by the design of base triple interactions. Article Title: Structural Determinants of Buprenorphine Partial Agonism at the μ‑Opioid Receptor Article Snippet: Subsequently, Article Title: Identification of novel ACE inhibitory peptides from Nannochloropsis oculata through peptidomics, in silico screening and molecular docking. Article Snippet: The protein of Nannochloropsis oculata, a single-cell marine microalga, was hydrolyzed by different enzymes.. The low-molecular-weight fraction of the trypsin hydrolysate exhibited the best angiotensin-converting enzyme inhibitory (ACE–I) activity and possessed diverse peptide sequences.. After in silico screening and in vitro verification, three novel high-activity peptides were identified. Article Title: Identifying Potent Compounds Using Pairwise Consensus Methods. Article Snippet: Get e-Alerts PHARMACEUTICAL MODELING | May 14, 2025 Identifying Potent Compounds Using Pairwise Consensus Methods , , , , , , , and Journal of Chemical Information and Modeling Cite this: J. Chem.. Inf.. Model. 2025, XXXX, XXX, XXX-XXX https://doi.org/10.1021/acs.jcim.5c00942 © 2025 American Chemical Society Request reuse permissions Cite Share Jump to Marc Xu Chenyang Wu Shiyu Wang Wenjin Zhan Liwei Guo Yi Li Horst Vogel* Shuguang Yuan* Open PDF Supporting Information (1) Article Views 227 Altmetric Citations Learn about these metrics Published May 14, 2025 5/29/25, 12:55 PM Identifying Potent Compounds Using Pairwise Consensus Methods | Journal of Chemical Information and Modeling https://pubs.acs.org/doi/10.1021/acs.jcim.5c00942 2/27 Molecular docking is a widely used method within the in silico compound screening process of modern drug discovery. Article Title: Development of an Integrated Computational Pipeline for PARP-1 Inhibitor Screening Using Hybrid Virtual Screening and Molecular Dynamics Simulations. Article Snippet: While Residue:Article Title: Advancements in protein structure prediction: A comparative overview of AlphaFold and its derivatives. Article Snippet: This review provides a comprehensive analysis of AlphaFold (AF) and its derivatives (AF2 and AF3) in protein structure prediction.. These tools have revolutionized structural biology with their highly accurate predictions, driving progress in protein modeling, drug discovery, and the study of protein dynamics.. Its exceptional accuracy has redefined our understanding of protein folding, which enables groundbreaking advancements in protein design, disease research and discusses future integration with experimental techniques. Article Title: Improving Covalent and Noncovalent Molecule Generation via Reinforcement Learning with Functional Fragments. Article Snippet: Small-molecule drugs play a critical role in cancer therapy by selectively targeting key signaling pathways that drive tumor growth.. While deep learning models have advanced drug discovery, there remains a lack of generative frameworks for de novo covalent molecule design using a fragment-based approach.. To address this, we propose MOFF (MOlecule generation with Functional Fragments), a reinforcement learning framework for molecule generation. Article Title: Design of an Orally Bioavailable Small Molecule That Modulates the Microtubule-Associated Protein Tau's Pre-mRNA Splicing. Article Snippet: Frontotemporal dementia with parkinsonism linked to chromosome 17 (FTDP-17) is caused by the aberrant alternative pre-mRNA splicing of microtubule-associated protein tau (MAPT) exon 10, the inclusion of which encodes a toxic tau protein harboring four microtubule domains (4R tau).. Here, we describe the design of an RNA-targeted small molecule that thermodynamically stabilizes the structure of a pre-mRNA splicing regulator element in the MAPT pre-mRNA exon 10-intron 10 junction to reduce the inclusion of exon 10 and hence 4R tau abundance.. Structure-guided drug design was used to obtain compounds that form a network of specific interactions to the RNA, including multiple interactions between a single nucleotide (nt) A-bulge and the Hoogsteen face of a closing GC base pair, the latter of which was enabled by the design of base triple interactions. Article Title: Structural Determinants of Buprenorphine Partial Agonism at the μ‑Opioid Receptor Article Snippet: Subsequently, Article Title: Identification of novel ACE inhibitory peptides from Nannochloropsis oculata through peptidomics, in silico screening and molecular docking. Article Snippet: The protein of Nannochloropsis oculata, a single-cell marine microalga, was hydrolyzed by different enzymes.. The low-molecular-weight fraction of the trypsin hydrolysate exhibited the best angiotensin-converting enzyme inhibitory (ACE–I) activity and possessed diverse peptide sequences.. After in silico screening and in vitro verification, three novel high-activity peptides were identified. Article Title: Identifying Potent Compounds Using Pairwise Consensus Methods. Article Snippet: Get e-Alerts PHARMACEUTICAL MODELING | May 14, 2025 Identifying Potent Compounds Using Pairwise Consensus Methods , , , , , , , and Journal of Chemical Information and Modeling Cite this: J. Chem.. Inf.. Model. 2025, XXXX, XXX, XXX-XXX https://doi.org/10.1021/acs.jcim.5c00942 © 2025 American Chemical Society Request reuse permissions Cite Share Jump to Marc Xu Chenyang Wu Shiyu Wang Wenjin Zhan Liwei Guo Yi Li Horst Vogel* Shuguang Yuan* Open PDF Supporting Information (1) Article Views 227 Altmetric Citations Learn about these metrics Published May 14, 2025 5/29/25, 12:55 PM Identifying Potent Compounds Using Pairwise Consensus Methods | Journal of Chemical Information and Modeling https://pubs.acs.org/doi/10.1021/acs.jcim.5c00942 2/27 Molecular docking is a widely used method within the in silico compound screening process of modern drug discovery. Article Title: Development of an Integrated Computational Pipeline for PARP-1 Inhibitor Screening Using Hybrid Virtual Screening and Molecular Dynamics Simulations. Article Snippet: While Binding Assay:Article Title: Advancements in protein structure prediction: A comparative overview of AlphaFold and its derivatives. Article Snippet: This review provides a comprehensive analysis of AlphaFold (AF) and its derivatives (AF2 and AF3) in protein structure prediction.. These tools have revolutionized structural biology with their highly accurate predictions, driving progress in protein modeling, drug discovery, and the study of protein dynamics.. Its exceptional accuracy has redefined our understanding of protein folding, which enables groundbreaking advancements in protein design, disease research and discusses future integration with experimental techniques. Article Title: Improving Covalent and Noncovalent Molecule Generation via Reinforcement Learning with Functional Fragments. Article Snippet: Small-molecule drugs play a critical role in cancer therapy by selectively targeting key signaling pathways that drive tumor growth.. While deep learning models have advanced drug discovery, there remains a lack of generative frameworks for de novo covalent molecule design using a fragment-based approach.. To address this, we propose MOFF (MOlecule generation with Functional Fragments), a reinforcement learning framework for molecule generation. Article Title: Design of an Orally Bioavailable Small Molecule That Modulates the Microtubule-Associated Protein Tau's Pre-mRNA Splicing. Article Snippet: Frontotemporal dementia with parkinsonism linked to chromosome 17 (FTDP-17) is caused by the aberrant alternative pre-mRNA splicing of microtubule-associated protein tau (MAPT) exon 10, the inclusion of which encodes a toxic tau protein harboring four microtubule domains (4R tau).. Here, we describe the design of an RNA-targeted small molecule that thermodynamically stabilizes the structure of a pre-mRNA splicing regulator element in the MAPT pre-mRNA exon 10-intron 10 junction to reduce the inclusion of exon 10 and hence 4R tau abundance.. Structure-guided drug design was used to obtain compounds that form a network of specific interactions to the RNA, including multiple interactions between a single nucleotide (nt) A-bulge and the Hoogsteen face of a closing GC base pair, the latter of which was enabled by the design of base triple interactions. Article Title: Structural Determinants of Buprenorphine Partial Agonism at the μ‑Opioid Receptor Article Snippet: Subsequently, Article Title: Identification of novel ACE inhibitory peptides from Nannochloropsis oculata through peptidomics, in silico screening and molecular docking. Article Snippet: The protein of Nannochloropsis oculata, a single-cell marine microalga, was hydrolyzed by different enzymes.. The low-molecular-weight fraction of the trypsin hydrolysate exhibited the best angiotensin-converting enzyme inhibitory (ACE–I) activity and possessed diverse peptide sequences.. After in silico screening and in vitro verification, three novel high-activity peptides were identified. Article Title: Identifying Potent Compounds Using Pairwise Consensus Methods. Article Snippet: Get e-Alerts PHARMACEUTICAL MODELING | May 14, 2025 Identifying Potent Compounds Using Pairwise Consensus Methods , , , , , , , and Journal of Chemical Information and Modeling Cite this: J. Chem.. Inf.. Model. 2025, XXXX, XXX, XXX-XXX https://doi.org/10.1021/acs.jcim.5c00942 © 2025 American Chemical Society Request reuse permissions Cite Share Jump to Marc Xu Chenyang Wu Shiyu Wang Wenjin Zhan Liwei Guo Yi Li Horst Vogel* Shuguang Yuan* Open PDF Supporting Information (1) Article Views 227 Altmetric Citations Learn about these metrics Published May 14, 2025 5/29/25, 12:55 PM Identifying Potent Compounds Using Pairwise Consensus Methods | Journal of Chemical Information and Modeling https://pubs.acs.org/doi/10.1021/acs.jcim.5c00942 2/27 Molecular docking is a widely used method within the in silico compound screening process of modern drug discovery. Article Title: Development of an Integrated Computational Pipeline for PARP-1 Inhibitor Screening Using Hybrid Virtual Screening and Molecular Dynamics Simulations. Article Snippet: While |