Rescoring of docking poses under Occam’s Razor: are there simpler solutions?

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Rescoring of docking poses using force field-based methods

Existing protein-ligand docking methods computationally screen thousands to millions of organic molecules against protein structures, trying to find those with complementary shapes and highest binding free energies. To allow large molecular databases to be screened rapidly, simple and approximative scoring functions are used as a fast filter, resulting in low hit rates. Therefore, docking hit l...

متن کامل

The solutions are already there.

I would like to offer my congratulations to Juli Coffin for her thoughtful, wise and well-written letter on the recent actions by the Commonwealth Government in remote Aboriginal communities in the Northern Territory of Australia. As a researcher who has had the privilege of being able to listen to and document insights from our Aboriginal peoples and the many health professionals who provide c...

متن کامل

Applying Occam's razor to paper (and rock and scissors, too): Why simpler models are sometimes better

A commonly held idea is that people engaged in guessing tasks try to detect sequential dependencies between the occurring events and behave accordingly. For instance, previous accounts of the popular Rock Paper Scissors game assume that people try to anticipate the move an opponent is likely to make and play a move capable of beating it. In the paper we propose that players modulate their behav...

متن کامل

P30: Are There Anxious Genes?

Anxiety comprises many clinical descriptions and phenotypes. A genetic predisposition to anxiety is undoubted; however, the nature and extent of that contribution is still unclear. Extensive genetic studies of the serotonin (5-hydroxytryptamine, 5-HT) transporter (5-HTT) gene have revealed how variation in gene expression can be correlated with anxiety phenotypes. Complete genome-wide linkage s...

متن کامل

Postprocessing of molecular docking poses using binding free energy calculations

The main key to success in structure-based drug discovery is the accurate prediction of binding affinities of hit compounds. Molecular docking and scoring functions are often used for this purpose. However, it is often found that the top-ranked docking poses do not represent the right binding mode, and frequently there is no correlation between docking score and biological data. Therefore, “pos...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Journal of Computer-Aided Molecular Design

سال: 2018

ISSN: 0920-654X,1573-4951

DOI: 10.1007/s10822-018-0155-5