diff --git a/uci-pharmsci/lectures/ligand_based_design/ligand_based_design.ipynb b/uci-pharmsci/lectures/ligand_based_design/ligand_based_design.ipynb index 597259e..4faa710 100644 --- a/uci-pharmsci/lectures/ligand_based_design/ligand_based_design.ipynb +++ b/uci-pharmsci/lectures/ligand_based_design/ligand_based_design.ipynb @@ -409,6 +409,22 @@ }, "outputs": [], "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Additional exercise: Use this to search a database\n", + "\n", + "Last lecture, our sandbox included an option to search a small ZINC subset based on a query ligand (using Lingo search). Here, do the same (reusing the file stored in that directory if you like) but using shape search." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] } ], "metadata": { @@ -419,9 +435,9 @@ "provenance": [] }, "kernelspec": { - "display_name": "Python [conda env:drugcomp] *", + "display_name": "drugcomp", "language": "python", - "name": "conda-env-drugcomp-py" + "name": "drugcomp" }, "language_info": { "codemirror_mode": { diff --git a/uci-pharmsci/lectures/ligand_based_design/ligand_based_design_slides.key b/uci-pharmsci/lectures/ligand_based_design/ligand_based_design_slides.key index bdd563d..8a84386 100644 Binary files a/uci-pharmsci/lectures/ligand_based_design/ligand_based_design_slides.key and b/uci-pharmsci/lectures/ligand_based_design/ligand_based_design_slides.key differ