Estimating ligand residence times from simulations and from structure

Aaron  Frank; Indrajit Deb

Estimating ligand residence times from simulations and from structure

Drug Discovery Unit

Research output: Contribution to conference › Paper › peer-review

Abstract

The development of computational frameworks that enable ligand residence times to be reliably estimated from simulations has lagged behind efforts focused on computing ligand binding affinities. I will describe on-going research in my group that centers on using scaled MD simulations to estimate ligand residence times. I will also highlight some of our early attempts to build predictive models that estimate ligand residence times directly from the 3D structure of protein-ligand complexes.

Original language	English
Publication status	Published - 20 Aug 2017
Event	254th ACS National Meeting & Exposition - Room 154A, Walter E. Washington Convention Center, United States Duration: 20 Aug 2017 → 24 Aug 2017 Conference number: 254 https://www.acs.org/pressroom/news-room/meeting-news-releases-fall-2017.html#:~:text=National%20Meeting%20News%20Releases&text=ACS'%20254th%20National%20Meeting%20%26%20Exposition,chemistry%20plays%20a%20central%20role.

Conference

Conference	254th ACS National Meeting & Exposition
Country/Territory	United States
Period	20/08/17 → 24/08/17
Internet address	https://www.acs.org/pressroom/news-room/meeting-news-releases-fall-2017.html#:~:text=National%20Meeting%20News%20Releases&text=ACS'%20254th%20National%20Meeting%20%26%20Exposition,chemistry%20plays%20a%20central%20role.

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abstract = "The development of computational frameworks that enable ligand residence times to be reliably estimated from simulations has lagged behind efforts focused on computing ligand binding affinities. I will describe on-going research in my group that centers on using scaled MD simulations to estimate ligand residence times. I will also highlight some of our early attempts to build predictive models that estimate ligand residence times directly from the 3D structure of protein-ligand complexes.",

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T1 - Estimating ligand residence times from simulations and from structure

AU - Frank, Aaron

AU - Deb, Indrajit

N1 - Conference code: 254

PY - 2017/8/20

Y1 - 2017/8/20

N2 - The development of computational frameworks that enable ligand residence times to be reliably estimated from simulations has lagged behind efforts focused on computing ligand binding affinities. I will describe on-going research in my group that centers on using scaled MD simulations to estimate ligand residence times. I will also highlight some of our early attempts to build predictive models that estimate ligand residence times directly from the 3D structure of protein-ligand complexes.

AB - The development of computational frameworks that enable ligand residence times to be reliably estimated from simulations has lagged behind efforts focused on computing ligand binding affinities. I will describe on-going research in my group that centers on using scaled MD simulations to estimate ligand residence times. I will also highlight some of our early attempts to build predictive models that estimate ligand residence times directly from the 3D structure of protein-ligand complexes.

M3 - Paper

T2 - 254th ACS National Meeting & Exposition

Y2 - 20 August 2017 through 24 August 2017

ER -

Estimating ligand residence times from simulations and from structure

Abstract

Conference

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