Search

Categories

Biological and Medicinal Chemistry

(2)

Materials Chemistry

(1)

Theoretical and Computational Chemistry

(4)

Content Types

Working Paper

(4)

Keywords

De novo

Authors

4 results in Keywords: De novo

Biological and Medicinal Chemistry

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

1,268

Downloads

Theoretical and Computational Chemistry

Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study

Morgan Thomas, Rob Smith, Noel M. O’Boyle, Chris de Graaf, Andreas Bender

Version 1 posted 02 March 2021

960

Downloads

Biological and Medicinal Chemistry

MolScore: A scoring and evaluation framework for de novo drug design

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

Version 2 posted 05 March 2024

1,024

Downloads

Materials Chemistry

Symmetry is the key to the design of reticular frameworks

Andrea Darù, John Anderson, Davide Proserpio, Laura Gagliardi

Version 1 posted 26 September 2024

262

Downloads