نتائج البحث

Design and tests of prospective property predictions for novel antimalarial 2-aminopropylaminoquinolones.

• Authors : Clark, Robert D.¹ (AUTHOR) ; Morris, Denise N.² (AUTHOR); Chinigo, Gary^3,4 (AUTHOR)

Subjects: *FORECASTING; *PLASMODIUM falciparum; *BIOLOGICAL assay

• Source: Journal of Computer-Aided Molecular Design. Nov2020, Vol. 34 Issue 11, p1117-1132. 16p.

تفاصيل العنوان

Enhancing reaction-based de novo design using a multi-label reaction class recommender.

• Authors : Ghiandoni, Gian Marco¹ (AUTHOR); Bodkin, Michael J.² (AUTHOR); Chen, Beining³ (AUTHOR)

Subjects: *PHARMACEUTICAL chemistry; *CHEMICAL structure; *EXPERIMENTAL design

• Source: Journal of Computer-Aided Molecular Design. Jul2020, Vol. 34 Issue 7, p783-803. 21p.

تفاصيل العنوان

The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design.

• Authors : Borbulevych, Oleg Y.¹ (AUTHOR); Martin, Roger I.¹ (AUTHOR); Westerhoff, Lance M.¹ (AUTHOR)

• Source: Journal of Computer-Aided Molecular Design. Apr2021, Vol. 35 Issue 4, p433-451. 19p.

تفاصيل العنوان

Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design.

• Authors : Jain, Ajay N.¹ (AUTHOR) ; Brueckner, Alexander C.² (AUTHOR); Jorge, Christine² (AUTHOR)

• Source: Journal of Computer-Aided Molecular Design. Nov2023, Vol. 37 Issue 11, p519-535. 17p.

تفاصيل العنوان

Modern drug design: the implication of using artificial neuronal networks and multiple molecular dynamic simulations.

• Authors : Yakovenko, Oleksandr¹ ; Jones, Steven J. M.^1,2

• Source: Journal of Computer-Aided Molecular Design. Jan2018, Vol. 32 Issue 1, p299-311. 13p.

تفاصيل العنوان

Computational design of bio-inspired carnosine-based HOBr antioxidants.

• Authors : Sarrami, Farzaneh¹; Yu, Li-Juan¹; Karton, Amir¹

• Source: Journal of Computer-Aided Molecular Design. Oct2017, Vol. 31 Issue 10, p905-913. 9p.

تفاصيل العنوان

Structure based design of selective SHP2 inhibitors by De novo design, synthesis and biological evaluation.

• Authors : Liu, Wen-Shan¹ (AUTHOR); Jin, Wen-Yan¹ (AUTHOR); Zhou, Liang¹ (AUTHOR)

Subjects: *BIOSYNTHESIS; *INTEGRINS; *CROSS correlation

• Source: Journal of Computer-Aided Molecular Design. Aug2019, Vol. 33 Issue 8, p759-774. 16p.

تفاصيل العنوان

Lessons learned in induced fit docking and metadynamics in the Drug Design Data Resource Grand Challenge 2.

• Authors : Baumgartner, Matthew P.¹; Evans, David A.¹

Subjects: *COMPUTER-assisted drug design; *MOLECULAR docking; *MOLECULAR dynamics

• Source: Journal of Computer-Aided Molecular Design. Jan2018, Vol. 32 Issue 1, p45-58. 14p.

تفاصيل العنوان

CADD medicine: design is the potion that can cure my disease.

• Authors : Manas, Eric¹; Green, Darren²

Subjects: *COMPUTER-assisted drug design; *DRUGS; *COMPUTATIONAL chemistry

• Source: Journal of Computer-Aided Molecular Design. Mar2017, Vol. 31 Issue 3, p249-253. 5p.

تفاصيل العنوان

FastGrow: on-the-fly growing and its application to DYRK1A.

• Authors : Penner, Patrick¹ (AUTHOR); Martiny, Virginie² (AUTHOR); Bellmann, Louis¹ (AUTHOR)

Subjects: *WEB servers; *DRUG design; *SEARCH algorithms

• Source: Journal of Computer-Aided Molecular Design. Sep2022, Vol. 36 Issue 9, p639-651. 13p.

تفاصيل العنوان