Enabling structure-based drug discovery utilizing predicted models.

Miller, Edward B; Hwang, Howook; Shelley, Mee; Placzek, Andrew; Rodrigues, João P G L M; Suto, Robert K; Wang, Lingle; Akinsanya, Karen; Abel, Robert

Miller, Edward B; Hwang, Howook; Shelley, Mee; Placzek, Andrew; Rodrigues, João P G L M; Suto, Robert K; Wang, Lingle; Akinsanya, Karen; Abel, Robert.

Afiliação

Miller EB; Schrödinger New York, 1540 Broadway, 24th Floor, New York, NY 10036, USA. Electronic address: ed.miller@schrodinger.com.
Hwang H; Schrödinger New York, 1540 Broadway, 24th Floor, New York, NY 10036, USA.
Shelley M; Schrödinger Portland, 101 SW Main Street, Suite 1300, Portland, OR 97204, USA.
Placzek A; Schrödinger Portland, 101 SW Main Street, Suite 1300, Portland, OR 97204, USA.
Rodrigues JPGLM; Schrödinger New York, 1540 Broadway, 24th Floor, New York, NY 10036, USA.
Suto RK; Schrödinger Framingham, 200 Staples Drive, Suite 210, Framingham, MA 01702, USA.
Wang L; Schrödinger New York, 1540 Broadway, 24th Floor, New York, NY 10036, USA.
Akinsanya K; Schrödinger New York, 1540 Broadway, 24th Floor, New York, NY 10036, USA.
Abel R; Schrödinger New York, 1540 Broadway, 24th Floor, New York, NY 10036, USA.

Cell ; 187(3): 521-525, 2024 Feb 01.

Article em En | MEDLINE | ID: mdl-38306979

ABSTRACT

ABSTRACT

High-quality predicted structures enable structure-based approaches to an expanding number of drug discovery programs. We propose that by utilizing free energy perturbation (FEP), predicted structures can be confidently employed to achieve drug design goals. We use structure-based modeling of hERG inhibition to illustrate this value of FEP.

Assuntos

Desenho de Fármacos; Descoberta de Drogas; Termodinâmica; Entropia

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Desenho de Fármacos / Descoberta de Drogas Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Ano de publicação: 2024 Tipo de documento: Article

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