{"id":2479,"date":"2024-12-14T16:48:54","date_gmt":"2024-12-14T15:48:54","guid":{"rendered":"https:\/\/spgoo.org\/?page_id=2479"},"modified":"2025-06-12T15:38:41","modified_gmt":"2025-06-12T13:38:41","slug":"evaluation-du-pka","status":"publish","type":"page","link":"https:\/\/spgoo.org\/?page_id=2479","title":{"rendered":"\u00c9valuation du pKa"},"content":{"rendered":"\n

CDA Evaluation mod\u00e8le pr\u00e9dictif pKa <\/h2>\n\n\n\n

Ressources SPGoO : PK, YS <\/p>\n\n\n\n

Objectif : Permettre l’\u00e9valuation du ou des pKa pour une mol\u00e9cule donn\u00e9e \u00e0 l’aide d’un outil utilisant l’ IA.<\/strong><\/p>\n\n\n\n

Description du travail \u00e0 produire : ce travail va se d\u00e9rouler en plusieurs \u00e9tapes qui vont passer par l’\u00e9valuation de l’\u00e9tat de l’art qui consistera \u00e0 trouver les approches existantes et d’en faire la synth\u00e8se.<\/p>\n\n\n\n

La deuxi\u00e8me \u00e9tape consistera \u00e0 construire une solution compl\u00e8te et op\u00e9rationnelle pour ce calcul.<\/p>\n\n\n\n

Etape 1 : rep\u00e9rage de l’existant et analyse des solutions : <\/p>\n\n\n\n

<\/th><\/th><\/th><\/th><\/tr><\/thead>
<\/td>Nom<\/td>lien<\/td>Date de publi.<\/td><\/tr>
1<\/td>MolGpka  <\/td>https:\/\/github.com\/Xundrug\/MolGpKa\/tree\/master<\/a><\/td><\/td><\/tr>
2<\/td>Unipka <\/td>https:\/\/github.com\/dptech-corp\/Uni-pKa<\/a><\/td><\/td><\/tr>
3<\/td>mol_property <\/td>https:\/\/github.com\/TVect\/mol_property\/tree\/master<\/a><\/td><\/td><\/tr>
4<\/td>pka_lookup <\/td>https:\/\/github.com\/khoivan88\/pka_lookup<\/a><\/td><\/td><\/tr>
5<\/td>Graph-Pka   <\/td>https:\/\/pka.simm.ac.cn\/en\/page\/help\/<\/a><\/td><\/td><\/tr>
6<\/td>OPERA <\/td>https:\/\/github.com\/kmansouri\/OPERA\/tree\/master<\/a> <\/td><\/td><\/tr>
7<\/td>GR-pKa <\/td>https:\/\/academic.oup.com\/bib\/article\/25\/5\/bbae408\/7738659<\/a><\/td>09\/2024<\/td><\/tr>
8<\/td>dimorphite_dl<\/td>https:\/\/github.com\/UnixJunkie\/dimorphite_dl\/tree\/master<\/a><\/td><\/td><\/tr><\/tbody><\/table>
Liste des sites explor\u00e9s.<\/figcaption><\/figure>\n\n\n\n
\n\n\n\n

Analyse de la solution MolGpka : <\/p>\n\n\n\n

D\u00e9tail de la mise en oeuvre de cette solution. <\/p>\n\n\n\n

Analyse de la solution Unipka : <\/p>\n\n\n\n

D\u00e9tail de la mise en oeuvre de cette solution. <\/p>\n\n\n\n

Analyse de la solution Mol-property :<\/p>\n\n\n\n

D\u00e9tail de la mise en oeuvre de cette solution. <\/p>\n\n\n\n

Analyse de la solution pka_loopup :<\/p>\n\n\n\n

D\u00e9tail de la mise en oeuvre de cette solution. <\/p>\n\n\n\n

Analyse de la solution Graph-Pka :<\/p>\n\n\n\n

D\u00e9tail de la mise en oeuvre de cette solution. <\/p>\n\n\n\n

Analyse de la solution OPERA :<\/p>\n\n\n\n

D\u00e9tail de la mise en oeuvre de cette solution. <\/p>\n\n\n\n

Analyse de la solution GR-pka :<\/p>\n\n\n\n

D\u00e9tail de la mise en oeuvre de cette solution. <\/p>\n\n\n\n

Analyse de la solution dimorphite_dl:<\/p>\n\n\n\n

<\/p>\n\n\n\n

\n\n\n\n

Etape 2 : \u00e9laboration d’une solution <\/p>\n\n\n\n

Description des solutions connues et ma\u00eetris\u00e9es <\/p>\n","protected":false},"excerpt":{"rendered":"

CDA Evaluation mod\u00e8le pr\u00e9dictif pKa Ressources SPGoO : PK, YS Objectif : Permettre l’\u00e9valuation du ou des pKa pour une mol\u00e9cule donn\u00e9e \u00e0 l’aide d’un outil utilisant l’ IA. Description du travail \u00e0 produire : ce travail va se d\u00e9rouler en plusieurs \u00e9tapes qui vont passer par l’\u00e9valuation de l’\u00e9tat de l’art qui consistera \u00e0 […]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-2479","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/spgoo.org\/index.php?rest_route=\/wp\/v2\/pages\/2479","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/spgoo.org\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/spgoo.org\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/spgoo.org\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/spgoo.org\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=2479"}],"version-history":[{"count":27,"href":"https:\/\/spgoo.org\/index.php?rest_route=\/wp\/v2\/pages\/2479\/revisions"}],"predecessor-version":[{"id":7077,"href":"https:\/\/spgoo.org\/index.php?rest_route=\/wp\/v2\/pages\/2479\/revisions\/7077"}],"wp:attachment":[{"href":"https:\/\/spgoo.org\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=2479"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}