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Academic Journal

Combining crystallographic and binding affinity data towards a novel dataset of small molecule overlays.

  • Authors : Hönig SMN; BioSolveIT, An der Ziegelei 79, 53757, Sankt Augustin, Germany.; University of Hamburg, ZBH - Center for Bioinformatics, Albert-Einstein-Ring 8-10, 22761, Hamburg, Germany.

Subjects: Small Molecule Libraries*/Small Molecule Libraries*/Small Molecule Libraries*/chemistry ; Proteins*/Proteins*/Proteins*/chemistry ; Protein Binding*

  • Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2024 Dec 04; Vol. 39 (1), pp. 2. Date of Electronic Publication: 2024 Dec 04.Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Electronic Cited Medium:

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Academic Journal

Scaffold Hopping and Screening for Potent Small Molecule Agonists for GRP94: Implications to Alleviate ER Stress-Associated Pathogenesis.

  • Authors : Mubarak SJ; Department of Bioinformatics, Bharathiar University, Coimbatore, Tamil Nadu, India.; Gupta S

Subjects: Endoplasmic Reticulum Stress*/Endoplasmic Reticulum Stress*/Endoplasmic Reticulum Stress*/drug effects ; Small Molecule Libraries*/Small Molecule Libraries*/Small Molecule Libraries*/pharmacology ; Small Molecule Libraries*/Small Molecule Libraries*/Small Molecule Libraries*/chemistry

  • Source: Molecular biotechnology [Mol Biotechnol] 2024 Apr; Vol. 66 (4), pp. 737-755. Date of Electronic Publication: 2023 Feb 10.Publisher: Springer Country of Publication: Switzerland NLM ID: 9423533 Publication Model: Print-Electronic Cited Medium:

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Academic Journal

Correlation of protein binding pocket properties with hits' chemistries used in generation of ultra-large virtual libraries.

  • Authors : Song RX; Cancer Innovation Laboratory, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Frederick, MD, 21702, USA.; Nicklaus MC

Subjects: Small Molecule Libraries*/Small Molecule Libraries*/Small Molecule Libraries*/chemistry ; Small Molecule Libraries*/Small Molecule Libraries*/Small Molecule Libraries*/pharmacology ; Proteins*/Proteins*/Proteins*/chemistry

  • Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2024 May 16; Vol. 38 (1), pp. 22. Date of Electronic Publication: 2024 May 16.Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Electronic Cited Medium:

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Academic Journal

SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces.

  • Authors : Hönig SMN; BioSolveIT, An der Ziegelei 79, 53757, Sankt Augustin, Germany.; Universität Hamburg, ZBH - Center for Bioinformatics, Albert-Einstein-Ring 8-10, 22761, Hamburg, Germany.

Subjects: Small Molecule Libraries*/Small Molecule Libraries*/Small Molecule Libraries*/chemistry ; Drug Discovery*/Drug Discovery*/Drug Discovery*/methods; Ligands

  • Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2024 Mar 17; Vol. 38 (1), pp. 13. Date of Electronic Publication: 2024 Mar 17.Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Electronic Cited Medium:

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Academic Journal

Drugging the "undruggable" microRNAs.

  • Authors : Liu D; The Yancheng Clinical College of Xuzhou Medical University, Yancheng, 224001, China.; Wan X

Subjects: Gene Expression Regulation/Gene Expression Regulation/Gene Expression Regulation/*drug effects ; High-Throughput Screening Assays/High-Throughput Screening Assays/High-Throughput Screening Assays/*methods ; MicroRNAs/MicroRNAs/MicroRNAs/*genetics

  • Source: Cellular and molecular life sciences : CMLS [Cell Mol Life Sci] 2021 Mar; Vol. 78 (5), pp. 1861-1871. Date of Electronic Publication: 2020 Oct 14.Publisher: Springer Country of Publication: Switzerland NLM ID: 9705402 Publication Model: Print-Electronic Cited Medium:

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Academic Journal

Adapting the DeepSARM approach for dual-target ligand design.

  • Authors : Yoshimori A; Institute for Theoretical Medicine, Inc., 26-1 Muraoka-Higashi 2-chome, Fujisawa, Kanagawa, 251-0012, Japan.; Hu H

Subjects: Drug Design* ; Drug Discovery*; Small Molecule Libraries/Small Molecule Libraries/Small Molecule Libraries/*chemistry

  • Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2021 May; Vol. 35 (5), pp. 587-600. Date of Electronic Publication: 2021 Mar 13.Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Print-Electronic Cited Medium:

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Academic Journal

LINGO-DL: a text-based approach for molecular similarity searching.

  • Authors : Abdo A; Universite de Lille, Villeneuve d'Ascq cedex, France. .; Pupin M

Subjects: Algorithms*; Drug Discovery/Drug Discovery/Drug Discovery/*methods ; Pharmaceutical Preparations/Pharmaceutical Preparations/Pharmaceutical Preparations/*chemistry

  • Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2021 May; Vol. 35 (5), pp. 657-665. Date of Electronic Publication: 2021 Apr 02.Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Print-Electronic Cited Medium:

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Academic Journal

The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design.

  • Authors : Borbulevych OY; QuantumBio Inc, 2790 West College Ave, Suite 900, State College, PA, 16801, USA.; Martin RI

Subjects: Drug Design*; Pharmaceutical Preparations/Pharmaceutical Preparations/Pharmaceutical Preparations/*chemistry ; Small Molecule Libraries/Small Molecule Libraries/Small Molecule Libraries/*chemistry

  • Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2021 Apr; Vol. 35 (4), pp. 433-451. Date of Electronic Publication: 2020 Oct 27.Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Print-Electronic Cited Medium:

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Academic Journal

A computer-aided approach to identify novel Leishmania major protein disulfide isomerase inhibitors for treatment of leishmaniasis.

  • Authors : Ben Khalaf N; Department of Life Sciences, Health Biotechnology Program, College of Graduates Studies, King Fahd Chair for Health Biotechnology, Arabian Gulf University, Road 2904 Building 293, Manama, 329, Kingdom of Bahrain. .; Pham S

Subjects: Anti-Infective Agents/Anti-Infective Agents/Anti-Infective Agents/*chemical synthesis ; Enzyme Inhibitors/Enzyme Inhibitors/Enzyme Inhibitors/*chemistry ; Hexachlorophene/Hexachlorophene/Hexachlorophene/*chemical synthesis

  • Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2021 Mar; Vol. 35 (3), pp. 297-314. Date of Electronic Publication: 2021 Feb 22.Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Print-Electronic Cited Medium:

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Academic Journal

Reviews on Biological Activity, Clinical Trial and Synthesis Progress of Small Molecules for the Treatment of COVID-19.

  • Authors : Li D; State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha, 410082, People's Republic of China.; Hu J

Subjects: Small Molecule Libraries* ; COVID-19 Drug Treatment*; Antiviral Agents/Antiviral Agents/Antiviral Agents/*chemical synthesis

  • Source: Topics in current chemistry (Cham) [Top Curr Chem (Cham)] 2021 Jan 11; Vol. 379 (1), pp. 4. Date of Electronic Publication: 2021 Jan 11.Publisher: Springer Country of Publication: Switzerland NLM ID: 101691301 Publication Model: Electronic Cited Medium:

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  • 1-10 of  428 results for ""Small Molecule Libraries""