重新映射药物的化学空间和药理空间：我们对未来之路有何期待？
Remapping the Chemical Space and the Pharmacological Space of Drugs: What Can We Expect from the Road Ahead?
作者信息
Franco Lucas Silva, de Jesus Bárbara da Silva Mascarenhas, Pinheiro Pedro de Sena Murteira, Fraga Carlos Alberto Manssour
机构信息
Laboratório de Avaliação e Síntese de Substâncias Bioativas (LASSBio), Instituto de Ciências Biomédicas, Universidade Federal do Rio de Janeiro, Cidade Universitária, Rio de Janeiro 21941-902, Brazil.
Instituto Nacional de Ciência e Tecnologia de Fármacos e Medicamentos (INCT-INOFAR), Universidade Federal do Rio de Janeiro, Rio de Janeiro 21941-902, Brazil.
出版信息
Pharmaceuticals (Basel). 2024 Jun 6;17(6):742. doi: 10.3390/ph17060742.
This work examines the current landscape of drug discovery and development, with a particular focus on the chemical and pharmacological spaces. It emphasizes the importance of understanding these spaces to anticipate future trends in drug discovery. The use of cheminformatics and data analysis enabled in silico exploration of these spaces, allowing a perspective of drugs, approved drugs after 2020, and clinical candidates, which were extracted from the newly released ChEMBL34 (March 2024). This perspective on chemical and pharmacological spaces enables the identification of trends and areas to be occupied, thereby creating opportunities for more effective and targeted drug discovery and development strategies in the future.
这项工作审视了药物发现与开发的当前格局，特别关注化学和药理学领域。它强调了理解这些领域对于预测药物发现未来趋势的重要性。利用化学信息学和数据分析能够对这些领域进行虚拟探索，从而透视从最新发布的ChEMBL34（2024年3月）中提取的药物、2020年后获批的药物以及临床候选药物。这种对化学和药理学领域的透视有助于识别趋势和有待占据的领域，进而为未来更有效且有针对性的药物发现与开发策略创造机会。
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