Mô hình QSAR được cải thiện về hoạt động chống HIV-1 thông qua việc tối ưu hóa trọng số tương quan của các bất biến đồ thị cục bộ

Central European Journal of Chemistry - Tập 4 Số 1 - Trang 135-148 - 2006
Marino, Damián José Gabriel1, Castro, Eduardo Alberto2, Toropov, Andrey3
1CIMA, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, La Plata, Argentina
2INIFTA, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, La Plata, Argentina
3Scientifical Research Institute “Algorithm-Engineering”, Tashkent, Uzbekistan

Tóm tắt

Chúng tôi báo cáo kết quả thu được từ việc sử dụng các mô tả phân tử được tính toán bằng trọng số tương quan (CWs) của các bất biến đồ thị cục bộ để mô hình hóa độ mạnh chống HIV-1 của hai nhóm chất ức chế enzyme sao chép ngược. Sự hiện diện của các nguyên tố hóa học khác nhau trong cấu trúc phân tử của các chất ức chế và các giá trị kết nối mở rộng Morgan của các bậc thứ không, thứ nhất và thứ hai đã được xem xét như là các bất biến đồ thị cục bộ trong các đồ thị có chứa hydro. Chúng tôi đã tính toán qua quy trình tối ưu hóa Monte Carlo các giá trị của CWs nhằm tạo ra hệ số tương quan cao nhất có thể giữa dữ liệu số về độ mạnh chống HIV-1 và các giá trị của các mô tả ở tập huấn luyện. Mô hình hoạt tính chống HIV-1 thu được với các hợp chất của tập huấn luyện thông qua việc tối ưu hóa trọng số tương quan của các nguyên tố hóa học hiện diện cùng với độ kết nối mở rộng Morgan bậc nhất tạo thành một mô hình hợp lý cho việc dự đoán thỏa mãn các điểm cuối của các hợp chất thuộc tập kiểm tra.

Từ khóa

#anti-HIV-1 #QSAR #trọng số tương quan #bất biến đồ thị cục bộ #tối ưu hóa Monte Carlo

Tài liệu tham khảo

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