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9 results in Keywords: SBDD, structure-based drug design

Theoretical and Computational Chemistry

Working Paper

The Effects of Benzene Substituents and Intermediate Linkage on Local Anesthetic Effectiveness

Vikas Bommineni

Version 1 posted 15 July 2019

571

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Theoretical and Computational Chemistry

Working Paper

Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models

Tianchuan Xu, Kai Zhu, Alexandre Beautrait, Jeremie Vendome, Kenneth Borrelli, Robert Abel, Richard Friesner, Edward Miller

Version 1 posted 15 April 2022

1,178

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Citations

Theoretical and Computational Chemistry

Working Paper

HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery

Alvaro Prat, Hisham Abdel Aty, Gintautas Kamuntavicius, Tanya Paquet, Povilas Norvaisas, Piero Gasparotto, Roy Tal

Version 2 posted 09 October 2023

583

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Biological and Medicinal Chemistry

Working Paper

New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion

Charis Georgiou, Ludvik Olai Espeland, Hemalatha Bukya, Vladyslav Yadrykhinsky, Bengt Erik Haug, Prathama Mainkar, Ruth Brenk

Version 1 posted 21 December 2023

243

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Theoretical and Computational Chemistry

Working Paper

Conformer Generation for Structure Based Drug Design: How Many and How Good?

Andrew McNutt, Fatimah Bisiriyu, Sophia Song, Ananya Vyas, Geoffrey Hutchison, David Koes

Version 1 posted 07 August 2023

431

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Theoretical and Computational Chemistry

Working Paper

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

Morgan Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

Version 1 posted 15 April 2022

523

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Citations

Biological and Medicinal Chemistry

Working Paper

From Fragment to Lead: A Structure-Guided Approach Towards a Selective FGFR2 Inhibitor

Lewis Turner, Chi Trinh, Ryan Hubball, Kyle Orritt, Chi-Chuan Lin, Julie Burns, Margaret Knowles, Colin Fishwick

Version 1 posted 30 June 2021

1,611

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Biological and Medicinal Chemistry

Working Paper

AutoDesigner, a De Novo Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of D-Amino Acid Oxidase Inhibitors

Pieter H Bos, Evelyne M. Houang, Fabio Ranalli, Abba E. Leffler, Nicholas A. Boyles, Volker A. Eyrich, Yuval Luria, Dana Katz, Haifeng Tang, Robert Abel, Sathesh Bhat

Version 1 posted 20 December 2021

1,259

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Theoretical and Computational Chemistry

Working Paper

Accelerated Hit Identification with Target Evaluation, Deep Learning and Automated Labs: Prospective Validation in IRAK1

Gintautas Kamuntavičius, Alvaro Prat, Tanya Paquet, Orestis Bastas, Hisham Abdel Aty, Qing Sun, Carsten B. Andersen, John Harman, Marc Siladi, Dan Rines, Sarah J. L. Flatters, Roy Tal, Povilas Norvaisas

Version 5 posted 25 January 2024

874

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9 results in SBDD, structure-based drug design in Keywords: SBDD, structure-based drug design

The Effects of Benzene Substituents and Intermediate Linkage on Local Anesthetic Effectiveness

Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models

HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery

New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion

Conformer Generation for Structure Based Drug Design: How Many and How Good?

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

From Fragment to Lead: A Structure-Guided Approach Towards a Selective FGFR2 Inhibitor

AutoDesigner, a De Novo Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of D-Amino Acid Oxidase Inhibitors

Accelerated Hit Identification with Target Evaluation, Deep Learning and Automated Labs: Prospective Validation in IRAK1

9 results in Keywords: SBDD, structure-based drug design