Webinar Archives

Oct 29
2020

Active Learning Glide

Dr. Jianxin Duan

Schrödinger Fellow
Summary

Docking has proven its value identifying novel hits from purchasable compound libraries. With the advent and rapid growth of made-on-demand libraries, purchasable compound space has grown from ~10 million compounds to well over a billion compounds. We illustrate how using an Active Learning approach combined with Glide enables cost effective and accurate screening of billion compound libraries. Application to A2A and SRC targets find at least 70% of the best 1000 ligands from brute force docking of a 100 million compound library are found in the top-ranked 1000 ligands by Active Learning Glide followed by Glide redocking of 1 million compounds. 

主动学习Glide - 低成本高效率筛选数亿化合物
分子对接从可购买化合物库中识别新的活性分子的价值已被多次验证。随着按需定制化合物库的出现和快速增长,可购买的化合物空间从大约一千万个化合物增长到超过10亿个化合物。今天我们展示如何使用主动学习方法与Glide相结合来实现对数十亿个化合物库的低成本高精度筛选。通过A2A和SRC两个靶点的验证,和Glide蛮力对接1亿个化合物库对比,主动学习Glide对接约100万个化合物后可以找到1000个最好的化合物里的70%。

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