The road to virtual chemistry: computer-aided molecular design skirting the boundary between structure and Ligand-based approaches
Notice bibliographique
Résumé
Novel synthetic methodologies that are effective, environmentally friendly and efficient are becoming ever increasingly difficult to design. In fact, the development of such techniques is often labor-intensive, wasteful and costly. Several years ago, instrumental techniques, such as nuclear magnetic resonance, high performance liquid chromatography and mass spectrometry, were integrated into the chemistry toolbox and their maturity significantly accelerated the process of synthetic discovery. Surprisingly and contrastingly, computational advances have not yet been incorporated as far as the imagination can take them. Fifty years after Gordon E. Moore, the co-founder of Intel, first predicted a yearly two-fold expansion of computational power, we are attaining its peak, and yet information technologies are still under-utilized in chemical settings. Until now, computational techniques employed in designing chemical and biochemical synthesis have been merely a tease. Expanding the abilities of computational molecular discovery methods is an attractive solution to exploring a vast amount of unknown synthetic approaches. Furthermore, making these virtual methodologies accessible to the organic and medicinal chemistry communities will allow them to reach their full potential. Currently, only a handful of research groups in Canada truly blend computational and organic chemistry and often in a rationalization capacity rather than as a design strategy. This thesis describes efforts to develop new computational design approaches for small molecules and biological structures and apply them to organo- and biocatalytic research programs. A contemporary perspective on software programs is required for their inclusion in the chemistry toolbox for several reasons. Currently, hundreds, if not thousands, of computational chemistry software packages exist; however, in most cases, it is only the developers that make use of these tools, the ones that simulate chemical phenomena, as opposed to visualization software suites. A significant lack of usability – simplicity in running routine experiments – is likely one of the largest causes for this disappointing reality. Accurate results are also necessary to build trust from the experimental chemistry community. These issues were the focus of this work to demonstrate that the integration of computational tools within organic chemistry is not only plausible, but increasingly valuable when no advanced, expert training is necessary.
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Comment cette classification a été obtenuedéplier
Prédiction distillée sur la base complète
Imitation des enseignantsNi prévalence calibrée, ni vérité terrain. Validation humaine à venir. Apprise à partir de 10 348 étiquettes directes de Codex et de 10 348 étiquettes directes de Gemma. Le mode candidate est l'union des têtes enseignantes seuillées; le consensus est leur intersection. Ces sorties portent le statut machine_predicted_unvalidated et ne sont ni des étiquettes humaines ni des étiquettes directes de modèles de pointe.
Scores Codex et Gemma par catégorie
| Catégorie | Codex | Gemma |
|---|---|---|
| Métarecherche | 0,002 | 0,001 |
| Méta-épidémiologie (sens strict) | 0,000 | 0,000 |
| Méta-épidémiologie (sens large) | 0,000 | 0,000 |
| Bibliométrie | 0,000 | 0,000 |
| Études des sciences et des technologies | 0,001 | 0,000 |
| Communication savante | 0,002 | 0,000 |
| Science ouverte | 0,001 | 0,000 |
| Intégrité de la recherche | 0,000 | 0,000 |
| Charge utile insuffisante (le modèle a refusé de juger) | 0,000 | 0,000 |
Scores machine (provisoires)
Les deux têtes enseignantes du modèle étudiant, lues sur ce travail. Un score ordonne la base pour la relecture; il n'affirme jamais une catégorie, et le statut de validation accompagne chaque rangée tel quel.
Scores de référence d'un modèle non mature (critères de maturité non atteints, 7 itérations). Un score ordonne; il n'affirme jamais une catégorie.
score_only:v0-immature-baseline · tel quel depuis la passe de notation : score_only signifie que le nombre peut ordonner les travaux, et qu'aucune étiquette de catégorie n'en découleClassification
machine, non validéePrédiction automatique; un appel candidat d’une seule tête enseignante, pas un consensus.
Le détail, modèle par modèle et score par score, se trouve en fin de page sous « Comment cette classification a été obtenue ».