Search Results - "Mathiowetz AM"

Strategies for Identifying Molecules of Interest in Large Chemical Spaces.

Authors: Klein R Jung S Neumann A et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2026 Jul 10. Date of Electronic Publication: 2026 Jul 10.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking Results.

Authors: Shub L Korczynska M Muir DF et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2025 Aug 11; Vol. 65 (15), pp. 7817-7826. Date of Electronic Publication: 2025 Jul 29.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

TopCysteineDB: A Cysteinome-wide Database Integrating Structural and Chemoproteomics Data for Cysteine Ligandability Prediction.

Authors: Bonus M Greb J Majmudar JD et al.

Source: Journal of molecular biology [J Mol Biol] 2025 Aug 01; Vol. 437 (15), pp. 169196. Date of Electronic Publication: 2025 May 08.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: Netherlands NLM ID: 2985088R Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1089-8638 (Electronic) Linking ISSN: 00222836 NLM ISO Abbreviation: J Mol Biol Subsets: MEDLINE

Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation.

Authors: Xue B Yang Q Zhang Q et al.

Source: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Jan 23; Vol. 20 (2), pp. 799-818. Date of Electronic Publication: 2023 Dec 29.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE

6-Azaspiro[2.5]octanes as small molecule agonists of the human glucagon-like peptide-1 receptor.

Authors: Aspnes GE Bagley SW Coffey SB et al.

Source: Bioorganic & medicinal chemistry letters [Bioorg Med Chem Lett] 2023 Oct 01; Vol. 94, pp. 129454. Date of Electronic Publication: 2023 Aug 15.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Science Ltd Country of Publication: England NLM ID: 9107377 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1464-3405 (Electronic) Linking ISSN: 0960894X NLM ISO Abbreviation: Bioorg Med Chem Lett Subsets: MEDLINE

Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach.

Authors: Baumann HM Dybeck E McClendon CL et al.

Source: Journal of chemical theory and computation [J Chem Theory Comput] 2023 Aug 08; Vol. 19 (15), pp. 5058-5076. Date of Electronic Publication: 2023 Jul 24.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE; PubMed not MEDLINE

A Small-Molecule Oral Agonist of the Human Glucagon-like Peptide-1 Receptor.

Authors: Griffith DA Edmonds DJ Fortin JP et al.

Source: Journal of medicinal chemistry [J Med Chem] 2022 Jun 23; Vol. 65 (12), pp. 8208-8226. Date of Electronic Publication: 2022 Jun 01.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 9716531 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-4804 (Electronic) Linking ISSN: 00222623 NLM ISO Abbreviation: J Med Chem Subsets: MEDLINE

TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics.

Authors: Rai BK Sresht V Yang Q et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2022 Feb 28; Vol. 62 (4), pp. 785-800. Date of Electronic Publication: 2022 Feb 04.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

A potentiator of orthosteric ligand activity at GLP-1R acts via covalent modification.

Authors: Nolte WM Fortin JP Stevens BD et al.

Source: Nature chemical biology [Nat Chem Biol] 2014 Aug; Vol. 10 (8), pp. 629-31. Date of Electronic Publication: 2014 Jul 06.

Publication Type: Journal Article

Journal Info: Publisher: Nature Pub. Group Country of Publication: United States NLM ID: 101231976 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1552-4469 (Electronic) Linking ISSN: 15524450 NLM ISO Abbreviation: Nat Chem Biol Subsets: MEDLINE

On-resin N-methylation of cyclic peptides for discovery of orally bioavailable scaffolds.

Authors: White TR Renzelman CM Rand AC et al.

Source: Nature chemical biology [Nat Chem Biol] 2011 Sep 25; Vol. 7 (11), pp. 810-7. Date of Electronic Publication: 2011 Sep 25.

Publication Type: Journal Article; Research Support, N.I.H., Extramural

Journal Info: Publisher: Nature Pub. Group Country of Publication: United States NLM ID: 101231976 Publication Model: Electronic Cited Medium: Internet ISSN: 1552-4469 (Electronic) Linking ISSN: 15524450 NLM ISO Abbreviation: Nat Chem Biol Subsets: MEDLINE

Are 2D fingerprints still valuable for drug discovery?

Authors: Gao K Nguyen DD Sresht V et al.

Source: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Apr 29; Vol. 22 (16), pp. 8373-8390.

Publication Type: Journal Article

Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE

Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations.

Authors: Rai BK Sresht V Yang Q et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2019 Oct 28; Vol. 59 (10), pp. 4195-4208. Date of Electronic Publication: 2019 Oct 16.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

Design Principles for Intestinal Permeability of Cyclic Peptides.

Authors: Mathiowetz AM; Pfizer Worldwide Research and Development, Cambridge, MA, USA. alan.m.mathiowetz@pfizer.com.

Source: Methods in molecular biology (Clifton, N.J.) [Methods Mol Biol] 2019; Vol. 2001, pp. 1-15.

Publication Type: Journal Article; Review

Journal Info: Publisher: Humana Press Country of Publication: United States NLM ID: 9214969 Publication Model: Print Cited Medium: Internet ISSN: 1940-6029 (Electronic) Linking ISSN: 10643745 NLM ISO Abbreviation: Methods Mol Biol Subsets: MEDLINE

Discovery of Potent and Orally Bioavailable Macrocyclic Peptide-Peptoid Hybrid CXCR7 Modulators.

Authors: Boehm M Beaumont K Jones R et al.

Source: Journal of medicinal chemistry [J Med Chem] 2017 Dec 14; Vol. 60 (23), pp. 9653-9663. Date of Electronic Publication: 2017 Oct 30.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 9716531 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-4804 (Electronic) Linking ISSN: 00222623 NLM ISO Abbreviation: J Med Chem Subsets: MEDLINE

Comparative pharmacokinetic profile of cyclosporine (CsA) with a decapeptide and a linear analogue.

Authors: Price DA Eng H Farley KA et al.

Source: Organic & biomolecular chemistry [Org Biomol Chem] 2017 Mar 28; Vol. 15 (12), pp. 2501-2506. Date of Electronic Publication: 2017 Mar 07.

Publication Type: Comparative Study; Journal Article

Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101154995 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1477-0539 (Electronic) Linking ISSN: 14770520 NLM ISO Abbreviation: Org Biomol Chem Subsets: MEDLINE

Nonclassical Size Dependence of Permeation Defines Bounds for Passive Adsorption of Large Drug Molecules.

Authors: Pye CR Hewitt WM Schwochert J et al.

Source: Journal of medicinal chemistry [J Med Chem] 2017 Mar 09; Vol. 60 (5), pp. 1665-1672. Date of Electronic Publication: 2017 Jan 25.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 9716531 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-4804 (Electronic) Linking ISSN: 00222623 NLM ISO Abbreviation: J Med Chem Subsets: MEDLINE

Discovery of spirocyclic-diamine inhibitors of mammalian acetyl CoA-carboxylase.

Authors: Kung DW Griffith DA Esler WP et al.

Source: Bioorganic & medicinal chemistry letters [Bioorg Med Chem Lett] 2015 Nov 15; Vol. 25 (22), pp. 5352-6. Date of Electronic Publication: 2015 Sep 15.

Publication Type: Journal Article; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S.

Journal Info: Publisher: Elsevier Science Ltd Country of Publication: England NLM ID: 9107377 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1464-3405 (Electronic) Linking ISSN: 0960894X NLM ISO Abbreviation: Bioorg Med Chem Lett Subsets: MEDLINE

Discovery of an in Vivo Tool to Establish Proof-of-Concept for MAP4K4-Based Antidiabetic Treatment.

Authors: Ammirati M Bagley SW Bhattacharya SK et al.

Source: ACS medicinal chemistry letters [ACS Med Chem Lett] 2015 Oct 06; Vol. 6 (11), pp. 1128-33. Date of Electronic Publication: 2015 Oct 06 (Print Publication: 2015).

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101521073 Publication Model: eCollection Cited Medium: Print ISSN: 1948-5875 (Print) Linking ISSN: 19485875 NLM ISO Abbreviation: ACS Med Chem Lett Subsets: PubMed not MEDLINE

Peptide to Peptoid Substitutions Increase Cell Permeability in Cyclic Hexapeptides.

Authors: Schwochert J Turner R Thang M et al.

Source: Organic letters [Org Lett] 2015 Jun 19; Vol. 17 (12), pp. 2928-31. Date of Electronic Publication: 2015 Jun 05.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 100890393 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1523-7052 (Electronic) Linking ISSN: 15237052 NLM ISO Abbreviation: Org Lett Subsets: MEDLINE

Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products.

Authors: Bockus AT Lexa KW Pye CR et al.

Source: Journal of medicinal chemistry [J Med Chem] 2015 Jun 11; Vol. 58 (11), pp. 4581-9. Date of Electronic Publication: 2015 May 20.

Publication Type: Journal Article; Research Support, N.I.H., Extramural

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 9716531 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-4804 (Electronic) Linking ISSN: 00222623 NLM ISO Abbreviation: J Med Chem Subsets: MEDLINE