Flexible alignment of small molecules.

By Paul Labute, C. Williams, Miklos Feher, Elizabeth Sourial, Jonathan M. Schmidt. 2001

168 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Materials Chemistry, Pharmacology, Computational Chemistry & Drug Discovery

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Glaucius Oliva
2. L. Ferreira
3. Ricardo N Dos Santos
4. Sandeepkumar Kothiwale
5. Jens Meiler
6. E. W. Lowe
7. Adriano Defini Andricopulo
8. Luca Pinzi

In Materials Chemistry

1. Glaucius Oliva
2. Sandeepkumar Kothiwale
3. Jens Meiler
4. E. W. Lowe
5. Adriano Defini Andricopulo
6. L. Ferreira
7. Ricardo N Dos Santos

In Pharmacology

1. Sandeepkumar Kothiwale
2. Jens Meiler
3. E. W. Lowe
4. Adriano Defini Andricopulo

In Computational Chemistry & Drug Discovery

1. Glaucius Oliva
2. Sandeepkumar Kothiwale
3. Jens Meiler
4. E. W. Lowe
5. Adriano Defini Andricopulo
6. L. Ferreira
7. Ricardo N Dos Santos
8. Giulio Rastelli

Citations in the corpus

• Molecular Docking and Structure-Based Drug Design Strategies (2015, background): “…[154,155] HypoGen [141] ALADDIN [156] HypoRefine [141] RAPID [157] GASP [142,143] DANTE [158] DiscoTech [143,144] APOLLO [159] GALAHAD [143,145] CLEW [160] LigandScout [146,147] MPHIL [161] MOE [148,149] GAMMA [162] PHASE [150,151] SCAMPI [163] XED [152,153] Apex-3D [164] LigBuilder [165,166]”
• Introduction to the BioChemical Library (BCL): An Application-Based Open-Source Toolkit for Integrated Cheminformatics and Machine Learning in Computer-Aided Drug Discovery (2022, background): “…capabilities for tasks such as high-volume molecule processing (Hassan et al., 2006; SciTegic, 2007), ligand-based (LB) small molecule alignment (Labute et al., 2001; Jain Ajay, 2004; Chan, 2017; Brown et al., 2019), conformer generation (Cappel et al., 2015; Kothiwale et al., 2015; Friedrich…”